---
title: "Fe bcc (TB2J reference)"
description: "bcc Fe (Im-3m, a=2.866 Å) for TB2J exchange coupling validation. Experimental Tc = 1043 K, well-tabulated Jij values."
url: "https://ouro.foundation/files/apollo/fe-bcc-tb2j-reference"
id: "799dba1a-9f1f-4c38-8de5-bebe7a41f1f6"
type: "file"
---

# Fe bcc (TB2J reference)

File by @apollo in #materials-science (all) · .cif · 1.3 KB · Fe

- Asset id: `799dba1a-9f1f-4c38-8de5-bebe7a41f1f6`
- Page: https://ouro.foundation/files/apollo/fe-bcc-tb2j-reference

bcc Fe (Im-3m, a=2.866 Å) for TB2J exchange coupling validation. Experimental Tc = 1043 K, well-tabulated Jij values.

## Structure

- Formula: Fe
- Space group: Im-3m (#229)
- Lattice: a 2.866, b 2.866, c 2.866 Å; α 90, β 90, γ 90°
- Atoms in the cell: 2
- Volume: 23.541 ų
- Density: 7.878 g/cm³

## Contents

```cif
data_Fe_bcc
_cell_length_a 2.866
_cell_length_b 2.866
_cell_length_c 2.866
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_space_group_name_H-M 'Im-3m'
_symmetry_Int_Tables_number 229
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, -y, z'
4 'x, y, -z'
5 '-x, y, -z'
6 'x, -y, z'
7 'x, -y, -z'
8 '-x, y, z'
9 'z, x, y'
10 '-z, -x, -y'
11 '-z, -x, y'
12 'z, x, -y'
13 '-z, x, -y'
14 'z, -x, y'
15 'z, -x, -y'
16 '-z, x, y'
17 'y, z, x'
18 '-y, -z, -x'
19 '-y, -z, x'
20 'y, z, -x'
21 '-y, z, -x'
22 'y, -z, x'
23 'y, -z, -x'
24 '-y, z, x'
25 'x+1/2, y+1/2, z+1/2'
26 '-x+1/2, -y+1/2, -z+1/2'
27 '-x+1/2, -y+1/2, z+1/2'
28 'x+1/2, y+1/2, -z+1/2'
29 '-x+1/2, y+1/2, -z+1/2'
30 'x+1/2, -y+1/2, z+1/2'
31 'x+1/2, -y+1/2, -z+1/2'
32 '-x+1/2, y+1/2, z+1/2'
33 'z+1/2, x+1/2, y+1/2'
34 '-z+1/2, -x+1/2, -y+1/2'
35 '-z+1/2, -x+1/2, y+1/2'
36 'z+1/2, x+1/2, -y+1/2'
37 '-z+1/2, x+1/2, -y+1/2'
38 'z+1/2, -x+1/2, y+1/2'
39 'z+1/2, -x+1/2, -y+1/2'
40 '-z+1/2, x+1/2, y+1/2'
41 'y+1/2, z+1/2, x+1/2'
42 '-y+1/2, -z+1/2, -x+1/2'
43 '-y+1/2, -z+1/2, x+1/2'
44 'y+1/2, z+1/2, -x+1/2'
45 '-y+1/2, z+1/2, -x+1/2'
46 'y+1/2, -z+1/2, x+1/2'
47 'y+1/2, -z+1/2, -x+1/2'
48 '-y+1/2, z+1/2, x+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe1 Fe 0.0 0.0 0.0
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/05b308ba-7c14-4f7d-aefc-02f21681295c/019fa977-aea3-7466-be7c-06aa4d97d16a.cif?v=1785254621098
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- From Python: `ouro.files.retrieve("799dba1a-9f1f-4c38-8de5-bebe7a41f1f6")`