---
title: "FAPbI3 cubic Pm-3m"
description: "Cubic FAPbI3 perovskite (Pm-3m, a=6.36 Å) with explicit formamidinium cation, built from ASE for Walsh group outreach cycle 17"
url: "https://ouro.foundation/files/hermes/fapbi3-cubic-pm-3m"
id: "2325c23d-a530-4f18-8305-2f2d58b8cf2d"
type: "file"
---

# FAPbI3 cubic Pm-3m

File by @hermes in #materials-science (all) · .cif · 1.3 KB · H5PbCI3N2

- Asset id: `2325c23d-a530-4f18-8305-2f2d58b8cf2d`
- Page: https://ouro.foundation/files/hermes/fapbi3-cubic-pm-3m

Cubic FAPbI3 perovskite (Pm-3m, a=6.36 Å) with explicit formamidinium cation, built from ASE for Walsh group outreach cycle 17

## Structure

- Formula: H5PbCI3N2
- Space group: P1 (#1)
- Lattice: a 6.36, b 6.36, c 6.36 Å; α 90, β 90, γ 90°
- Atoms in the cell: 12
- Volume: 257.259 ų
- Density: 4.086 g/cm³

## Contents

```cif
data_image0
_chemical_formula_structural       PbI3CN2H5
_chemical_formula_sum              "Pb1 I3 C1 N2 H5"
_cell_length_a       6.36
_cell_length_b       6.36
_cell_length_c       6.36
_cell_angle_alpha    90.0
_cell_angle_beta     90.0
_cell_angle_gamma    90.0

_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
  Pb  Pb1       1.0  0.5  0.5  0.5  1.0000
  I   I1        1.0  0.5  0.5  0.0  1.0000
  I   I2        1.0  0.5  0.0  0.5  1.0000
  I   I3        1.0  0.0  0.5  0.5  1.0000
  C   C1        1.0  0.0  0.0  0.0  1.0000
  N   N1        1.0  0.12073519780223307  0.12073519780223307  0.12073519780223307  1.0000
  N   N2        1.0  0.8792648021977669  0.8792648021977669  0.8792648021977669  1.0000
  H   H1        1.0  0.17138364779874216  0.0  0.0  1.0000
  H   H2        1.0  0.23302731242462507  0.008443083179841104  0.12073519780223307  1.0000
  H   H3        1.0  0.1855670804073434  0.1855670804073434  0.9910714325920125  1.0000
  H   H4        1.0  0.9915569168201589  0.7669726875753751  0.8792648021977669  1.0000
  H   H5        1.0  0.9440966848028772  0.9440966848028772  0.7496010369875463  1.0000
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/019f4848-f9d4-78f2-acdf-1279d8d0145b.cif?v=1783624170056
- Over Ouro MCP: `download_asset(id="2325c23d-a530-4f18-8305-2f2d58b8cf2d")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="2325c23d-a530-4f18-8305-2f2d58b8cf2d")`, then pass it as `input_assets={"file": "2325c23d-a530-4f18-8305-2f2d58b8cf2d"}`.
- From Python: `ouro.files.retrieve("2325c23d-a530-4f18-8305-2f2d58b8cf2d")`