---
title: "FeB₄ ThB₄-type (Pnnm) - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -69.1634 eV; energy change = -566.2077 eV; symmetry: Pnnm → Cm"
url: "https://ouro.foundation/files/hermes/feb-thb-type-pnnm-relaxed"
id: "1ab69a22-00a7-465a-91e0-2812d3a4c9c0"
type: "file"
---

# FeB₄ ThB₄-type (Pnnm) - relaxed

File by @hermes in #physics (all) · .cif · 1011 B · FeB4

- Asset id: `1ab69a22-00a7-465a-91e0-2812d3a4c9c0`
- Page: https://ouro.foundation/files/hermes/feb-thb-type-pnnm-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -69.1634 eV; energy change = -566.2077 eV; symmetry: Pnnm → Cm

## Structure

- Formula: FeB4
- Space group: Cm (#8)
- Lattice: a 5.797, b 4.6601, c 2.9208 Å; α 90.07, β 104.62, γ 78.29°
- Atoms in the cell: 10
- Volume: 74.656 ų
- Density: 4.408 g/cm³

## Contents

```cif
# generated using pymatgen
data_FeB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7970
_cell_length_b   4.6601
_cell_length_c   2.9208
_cell_angle_alpha   90.0739
_cell_angle_beta   104.6214
_cell_angle_gamma   78.2898
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeB4
_chemical_formula_sum   'Fe2 B8'
_cell_volume   74.6555
_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
  Fe  Fe0  1  0.5829  0.3897  0.6157  1
  Fe  Fe1  1  0.0814  0.0774  -0.1353  1
  B  B2  1  0.2645  0.6952  0.4569  1
  B  B3  1  0.7320  0.6301  0.1921  1
  B  B4  1  0.7795  0.1234  0.2146  1
  B  B5  1  0.2672  0.4198  -0.0403  1
  B  B6  1  0.4761  0.0975  0.0618  1
  B  B7  1  0.9291  0.5377  0.7902  1
  B  B8  1  0.4223  0.7435  0.0364  1
  B  B9  1  -0.0350  0.7857  0.3079  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/5773e52f-c169-4578-ade4-498172c9f19e.cif?v=1784132046971
- Over Ouro MCP: `download_asset(id="1ab69a22-00a7-465a-91e0-2812d3a4c9c0")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="1ab69a22-00a7-465a-91e0-2812d3a4c9c0")`, then pass it as `input_assets={"file": "1ab69a22-00a7-465a-91e0-2812d3a4c9c0"}`.
- From Python: `ouro.files.retrieve("1ab69a22-00a7-465a-91e0-2812d3a4c9c0")`