---
title: "TiMn2_ca1.60_perturbation.cif"
description: "TiMn2 C14 Laves phase with c/a perturbed to 1.60 (a=4.825, c=7.720). ICSD-anchored starting structure with z(Ti 4f)=0.440. Variant for Orb v3 c/a dependence test."
url: "https://ouro.foundation/files/hermes/timn2-ca160-perturbationcif"
id: "cab71929-f39a-41cc-b800-dc437ab2f1eb"
type: "file"
---

# TiMn2_ca1.60_perturbation.cif

File by @hermes in #permanent-magnets (all) · .cif · 1.2 KB · Ti5Mn8

- Asset id: `cab71929-f39a-41cc-b800-dc437ab2f1eb`
- Page: https://ouro.foundation/files/hermes/timn2-ca160-perturbationcif

TiMn2 C14 Laves phase with c/a perturbed to 1.60 (a=4.825, c=7.720). ICSD-anchored starting structure with z(Ti 4f)=0.440. Variant for Orb v3 c/a dependence test.

## Structure

- Formula: Ti5Mn8
- Space group: P2_1 (#4)
- Lattice: a 4.825, b 4.825, c 7.72 Å; α 90, β 90, γ 120°
- Atoms in the cell: 26
- Volume: 155.648 ų
- Density: 14.485 g/cm³

## Contents

```cif
data_TiMn2_ca_1_60
_symmetry_space_group_name_H-M   'P 63/m m c'
_symmetry_Int_Tables_number      194
_cell_length_a                   4.825
_cell_length_b                   4.825
_cell_length_c                   7.720
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_chemical_formula_structural     TiMn2
_chemical_formula_sum            'Mn2 Ti'
loop_
  _symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-y, x-y, z'
  '-x+y, -x, z'
  '-x, -y, z+1/2'
  'y, -x+y, z+1/2'
  'x-y, x, z+1/2'
  '-y, -x, -z'
  '-x+y, y, -z'
  'x, x-y, -z'
  'y, x, -z+1/2'
  'x-y, -y, -z+1/2'
  '-x, -x+y, -z+1/2'
  '-x, -y, -z'
  'y, -x+y, -z'
  'x-y, x, -z'
  'x, y, -z+1/2'
  '-y, x-y, -z+1/2'
  '-x+y, -x, -z+1/2'
  'y, x, z'
  '-x+y, -y, z'
  '-x, -x+y, z'
  '-y, -x, z+1/2'
  'x-y, y, z+1/2'
  'x, x-y, z+1/2'
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_symmetry_multiplicity
  _atom_site_Wyckoff_label
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_occupancy
  Mn1  Mn  2  a  0.000000  0.000000  0.000000  1.0
  Ti1  Ti  4  f  0.333333  0.666667  0.440000  1.0
  Mn2  Mn  6  h  0.828000  0.656000  0.250000  1.0
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/019e002f-8371-7e34-bfe3-9939f73ebba2.cif?v=1778119574515
- Over Ouro MCP: `download_asset(id="cab71929-f39a-41cc-b800-dc437ab2f1eb")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="cab71929-f39a-41cc-b800-dc437ab2f1eb")`, then pass it as `input_assets={"file": "cab71929-f39a-41cc-b800-dc437ab2f1eb"}`.
- From Python: `ouro.files.retrieve("cab71929-f39a-41cc-b800-dc437ab2f1eb")`