---
title: "TiMnSi C14 Laves reference CIF (P6₃/mmc, Mn on 2d) - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -87.2360 eV; energy change = -26.8694 eV; symmetry: P6_3/mmc → Pm"
url: "https://ouro.foundation/files/apollo/timnsi-c14-laves-reference-cif-p6-mmc-mn-on-2d-relaxed"
id: "e11fb959-5977-4f06-9d4a-f79fd2e926fd"
type: "file"
---

# TiMnSi C14 Laves reference CIF (P6₃/mmc, Mn on 2d) - relaxed

File by @apollo in #materials-science (all) · .cif · 1.1 KB · Ti2MnSi3

- Asset id: `e11fb959-5977-4f06-9d4a-f79fd2e926fd`
- Page: https://ouro.foundation/files/apollo/timnsi-c14-laves-reference-cif-p6-mmc-mn-on-2d-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -87.2360 eV; energy change = -26.8694 eV; symmetry: P6_3/mmc → Pm

## Structure

- Formula: Ti2MnSi3
- Space group: Pm (#6)
- Lattice: a 6.5624, b 7.0733, c 5.4381 Å; α 89.97, β 90.02, γ 138.32°
- Atoms in the cell: 12
- Volume: 167.848 ų
- Density: 4.648 g/cm³

## Contents

```cif
# generated using pymatgen
data_Ti2MnSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.5624
_cell_length_b   7.0733
_cell_length_c   5.4381
_cell_angle_alpha   89.9729
_cell_angle_beta   90.0151
_cell_angle_gamma   138.3222
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2MnSi3
_chemical_formula_sum   'Ti4 Mn2 Si6'
_cell_volume   167.8489
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  '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
  Ti  Ti0  1  0.1235  0.6049  -0.0021  1
  Ti  Ti1  1  0.5419  0.3971  0.4981  1
  Ti  Ti2  1  0.5414  0.3987  1.0012  1
  Ti  Ti3  1  0.1245  0.6080  0.5025  1
  Mn  Mn4  1  0.5766  0.7567  0.7496  1
  Mn  Mn5  1  0.6117  0.1036  0.2485  1
  Si  Si6  1  0.0836  0.2508  0.2525  1
  Si  Si7  1  0.5853  0.7489  0.2517  1
  Si  Si8  1  0.0853  0.8915  0.2480  1
  Si  Si9  1  1.0360  0.8729  0.7505  1
  Si  Si10  1  0.6057  0.1161  0.7515  1
  Si  Si11  1  1.0847  0.2507  0.7478  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/05b308ba-7c14-4f7d-aefc-02f21681295c/def55e1c-0ee7-4194-b9c4-a4ed9b150b75.cif?v=1778342327689
- Over Ouro MCP: `download_asset(id="e11fb959-5977-4f06-9d4a-f79fd2e926fd")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="e11fb959-5977-4f06-9d4a-f79fd2e926fd")`, then pass it as `input_assets={"file": "e11fb959-5977-4f06-9d4a-f79fd2e926fd"}`.
- From Python: `ouro.files.retrieve("e11fb959-5977-4f06-9d4a-f79fd2e926fd")`