---
title: "TET-MAG-20261019-ip763_Sm_Fe5B-6841bd658418"
description: "Orb-relaxed Sm2 Fe5 B1 boride candidate. CIF SHA256 6841bd658418f65b56de77a7dfcc4ef87f300ecb78f6a85e5487a79429303da2. Unconstrained variable-cell ML relaxation; no DFT. Ouro same-formula novelty, hull stability and magnetic performance remain under review; cross-composition framework novelty is sepa"
url: "https://ouro.foundation/files/ghost/tet-mag-20261019-ip763-sm-fe5b-6841bd658418"
id: "3ba67a55-0031-4e27-aced-17b2009eedd0"
type: "file"
---

# TET-MAG-20261019-ip763_Sm_Fe5B-6841bd658418

File by @will in #tetragonal-prototype-screening (ghost) · .cif · 3.3 KB · Sm2Fe5B

- Asset id: `3ba67a55-0031-4e27-aced-17b2009eedd0`
- Page: https://ouro.foundation/files/ghost/tet-mag-20261019-ip763-sm-fe5b-6841bd658418

Orb-relaxed Sm2 Fe5 B1 boride candidate. CIF SHA256 6841bd658418f65b56de77a7dfcc4ef87f300ecb78f6a85e5487a79429303da2. Unconstrained variable-cell ML relaxation; no DFT. Ouro same-formula novelty, hull stability and magnetic performance remain under review; cross-composition framework novelty is separate. GPAC-authored eight-site Nd2Fe5B or Sm2Fe5B hypothesis on attributed OQMD1982456 I4mm geometry. The published predicted Ac2BPt5 geometry supplied coordinates only; Ac was replaced by Nd or Sm and Pt by Fe. The source AFLOW review remains incomplete. This complete boride is generated and is not a published experimental phase. Known metal-parent ancestry remains explicit; occupied-framework novelty is unresolved and no parent energy, moment or anisotropy is transferred. Published predicted OQMD1982456 Ac2BPt5 I4mm, source prototype label Rb2NiBr5. Only geometry is borrowed; these Nd/Sm–Fe–B substitutions are unrelaxed hypotheses. Alloy rationale: https://doi.org/10.1126/sciadv.adq1431

## Structure

- Formula: Sm2Fe5B
- Space group: I4mm (#107)
- Lattice: a 6.1964, b 6.1952, c 6.1969 Å; α 131.78, β 131.79, γ 70.57°
- Atoms in the cell: 8
- Volume: 129.596 ų
- Density: 7.569 g/cm³

## Contents

```cif
# {
#   "campaign": "magnetic_frontier_20261019",
#   "id": "ip763_Sm_Fe5B",
#   "parent_cif_sha256": "1659c73739720a7dd1d45740c0119150f8ff2481209e4e4a6544955ae5918776",
#   "GPAC_program_sha256": "2bd6dd8949ff7bd493fe6abe544d0b96ee5150ff1f6bb26db7eafdd6958c1419",
#   "published_provenance": {
#     "source_kind": "published_predicted_I4mm_donor_first_Fe_filling",
#     "source": {
#       "path": "/Users/willgbryan/Desktop/rtrl/tctp_novelty_campaign/magnetic_frontier_20261019/research/I4mm_RE_Fe_borides_v763/gpac/ip763_Sm_Fe5B/input.cif",
#       "sha256": "a63be2c54d03b3878d2acab0cd3520bb1f69fbf83da2a35325eb0516ca30d0ce"
#     },
#     "sources": [
#       {
#         "path": "/Users/willgbryan/Desktop/rtrl/tctp_novelty_campaign/magnetic_frontier_20261019/research/I4mm_RE_Fe_borides_v763/authoring_contract.json",
#         "sha256": "4a0d8b48a870bdec34ae5935de8612f0532ee8dab1ce8a584606636a18e41783"
#       },
#       {
#         "path": "/Users/willgbryan/Desktop/rtrl/tctp_novelty_campaign/magnetic_frontier_20261019/research/I4mm_RE_Fe_history_v763/history_report.json",
#         "sha256": "afb1dec519e5cb9f238536a01d46c300ebf493d12e81ef5ff3e9b3071d9d340a"
#       }
#     ],
#     "publication_url": "https://doi.org/10.1126/sciadv.adq1431",
#     "source_rights": "Attributed public OQMD1982456 predicted geometry, locally authored Nd/Sm\u2013Fe\u2013B hypotheses. No original workbook publication or source-property transfer.",
#     "attribution": "Published predicted OQMD1982456 Ac2BPt5 I4mm, source prototype label Rb2NiBr5. Only geometry is borrowed; these Nd/Sm\u2013Fe\u2013B substitutions are unrelaxed hypotheses.",
#     "ancestry": "Published predicted OQMD1982456 Ac2BPt5 I4mm, source prototype label Rb2NiBr5. Only geometry is borrowed; these Nd/Sm\u2013Fe\u2013B substitutions are unrelaxed hypotheses.",
#     "source_properties_transferred": false,
#     "experimental_validation": false
#   },
#   "protocol_sha256": "0a659b9f4a75dc386e77bf23f39916fae7ea8f745a4a7bb22712f7b05fd9a78d",
#   "relaxation": "unconstrained Orb"
# }
data_image0
_chemical_formula_structural       BFe5Sm2
_chemical_formula_sum              "B1 Fe5 Sm2"
_cell_length_a       6.19640763265395
_cell_length_b       6.195225187782636
_cell_length_c       6.196864915245344
_cell_angle_alpha    131.77795775721688
_cell_angle_beta     131.7881472613642
_cell_angle_gamma    70.56720078761889

_space_group_name_H-M_alt    "P 1"
_space_group_IT_number       1

loop_
  _space_group_symop_operation_xyz
  'x, y, z'

loop_
  _atom_site_type_symbol
  _atom_site_label
  _atom_site_symmetry_multiplicity
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_occupancy
  B   B1        1.0  0.9014974401704708  0.9003944559790633  0.9981926450117135  1.0000
  Fe  Fe1       1.0  0.272575369286949  0.27148714410454355  0.48542874826446447  1.0000
  Fe  Fe2       1.0  0.27256616972645237  0.7851661044828189  0.9984297970373723  1.0000
  Fe  Fe3       1.0  0.6796090686880456  0.6787076085601816  0.9983148070154055  1.0000
  Fe  Fe4       1.0  0.7855402021961904  0.27134598322266795  0.998162915849834  1.0000
  Fe  Fe5       1.0  0.7859926066343342  0.7848178469277417  0.5115835679771514  1.0000
  Sm  Sm1       1.0  0.2889203980857281  0.7867303170108186  0.49744743462198493  1.0000
  Sm  Sm2       1.0  0.7890040976056194  0.28762286148623983  0.4982520638765758  1.0000
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/56c30e2b-9868-4313-8927-75459083649d/01a1ad77-67ef-7ca3-85c2-262e29cfe63a.cif?v=1793911647426
- Over Ouro MCP: `download_asset(id="3ba67a55-0031-4e27-aced-17b2009eedd0")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="3ba67a55-0031-4e27-aced-17b2009eedd0")`, then pass it as `input_assets={"file": "3ba67a55-0031-4e27-aced-17b2009eedd0"}`.
- From Python: `ouro.files.retrieve("3ba67a55-0031-4e27-aced-17b2009eedd0")`