Fe12O13

Traditional Materials TRA

MP-ID: mp-764326 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

Fe12O13

MP-ID

mp-764326

Elements

Sites

Density

5.4475

g/cm³

Volume

267.68

Å³

Cell a

6.8751

Cell b

6.8751

Cell c

6.8751

α Angle

107.39

β Angle

107.39

γ Angle

107.39

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
14.93	5.9344	4.3	(1,0,0)
16.00	5.5406	4.6	(1,0,-1)
21.95	4.0499	3.0	(1,1,-1)
25.35	3.5135	1.2	(1,0,1)
27.28	3.2696	5.6	(2,0,-1)
27.89	3.1989	1.9	(2,-1,-1)
30.12	2.9672	1.7	(2,0,0)
32.32	2.7703	1.7	(2,0,-2)
34.28	2.6157	1.9	(2,1,-1)
35.67	2.5171	15.7	(1,1,1)
35.77	2.5103	45.8	(2,1,-2)
41.51	2.1754	100.0	(3,0,-1)
48.89	1.8630	1.5	(3,1,-1)
54.62	1.6804	1.6	(4,-1,-2)
54.82	1.6746	1.5	(3,1,0)
56.27	1.6348	1.1	(4,0,-2)
60.09	1.5398	18.9	(3,-1,2)
60.09	1.5398	9.5	(3,2,-1)
60.22	1.5367	19.0	(4,-1,-3)
60.22	1.5367	9.5	(3,1,-4)
71.88	1.3135	2.0	(1,0,4)
71.88	1.3135	4.0	(4,1,0)
72.00	1.3116	12.2	(4,2,-3)
72.06	1.3106	1.8	(5,-3,-1)

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Energy Properties

Formation Energy/atom

-1.44420

eV/atom

Energy/atom

-8.08275

eV/atom

Energy above Hull

0.0824

eV/atom

Uncorrected Energy

-6.6426

eV/atom

Volume/atom

10.71

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

50.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.186790

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.520

Element Family

N/A

Solute Fraction

0.480

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.497

Family

Binary Alloy

Matrix Element

O · 0.520

Related Tasks

Related computation task IDs (2)

aaabzczy aaacyjae

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-764326

Reference Citation

The crystal structure and related material properties of Fe12O13 were obtained from the Materials Project database (MP-ID: mp-764326, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Fe12O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.87511317
_cell_length_b   6.87511317
_cell_length_c   6.87511322
_cell_angle_alpha   107.39373767
_cell_angle_beta   107.39373767
_cell_angle_gamma   107.39374590
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe12O13
_chemical_formula_sum   'Fe12 O13'
_cell_volume   267.67577297
_cell_formula_units_Z   1
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  0.07326800  0.23113600  0.70936500  1.0
  Fe  Fe1  1  0.23113600  0.70936500  0.07326800  1.0
  Fe  Fe2  1  0.62347700  0.84795300  0.54175500  1.0
  Fe  Fe3  1  0.54175500  0.62347700  0.84795300  1.0
  Fe  Fe4  1  0.15204700  0.45824500  0.37652300  1.0
  Fe  Fe5  1  0.29063500  0.92673200  0.76886400  1.0
  Fe  Fe6  1  0.70936500  0.07326800  0.23113600  1.0
  Fe  Fe7  1  0.45824500  0.37652300  0.15204700  1.0
  Fe  Fe8  1  0.84795300  0.54175500  0.62347700  1.0
  Fe  Fe9  1  0.76886400  0.29063500  0.92673200  1.0
  Fe  Fe10  1  0.37652300  0.15204700  0.45824500  1.0
  Fe  Fe11  1  0.92673200  0.76886400  0.29063500  1.0
  O  O12  1  0.12929700  0.37449000  0.04702300  1.0
  O  O13  1  0.04702300  0.12929700  0.37449000  1.0
  O  O14  1  0.57521100  0.71969000  0.19001400  1.0
  O  O15  1  0.19001400  0.57521100  0.71969000  1.0
  O  O16  1  0.37449000  0.04702300  0.12929700  1.0
  O  O17  1  0.62551000  0.95297700  0.87070300  1.0
  O  O18  1  0.71969000  0.19001400  0.57521100  1.0
  O  O19  1  0.28031000  0.80998600  0.42478900  1.0
  O  O20  1  0.42478900  0.28031000  0.80998600  1.0
  O  O21  1  0.80998600  0.42478900  0.28031000  1.0
  O  O22  1  0.95297700  0.87070300  0.62551000  1.0
  O  O23  1  0.87070300  0.62551000  0.95297700  1.0
  O  O24  1  0.50000000  0.50000000  0.50000000  1.0

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