Fe10O11

Traditional Materials TRA

MP-ID: mp-799417 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Fe10O11

MP-ID

mp-799417

Elements

Sites

Density

5.4330

g/cm³

Volume

224.47

Å³

Cell a

6.8797

Cell b

6.8074

Cell c

5.3538

α Angle

104.79

β Angle

98.42

γ Angle

107.41

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
13.90	6.3704	5.6	(1,0,0)
14.38	6.1608	6.4	(0,1,0)
16.11	5.5001	6.6	(1,-1,0)
17.66	5.0231	2.6	(0,0,1)
18.93	4.6882	3.4	(0,1,-1)
19.69	4.5092	3.2	(1,0,-1)
23.07	3.8547	3.7	(1,-1,1)
23.35	3.8092	3.4	(1,1,0)
24.04	3.7017	2.0	(1,1,-1)
24.88	3.5788	3.1	(1,-1,-1)
25.09	3.5496	2.5	(1,0,1)
26.20	3.4009	3.7	(0,1,1)
26.60	3.3511	3.9	(2,-1,0)
27.37	3.2588	1.3	(1,-2,0)
28.01	3.1852	3.6	(2,0,0)
28.80	3.1001	2.7	(0,2,-1)
28.99	3.0804	2.4	(0,2,0)
29.34	3.0439	62.4	(1,-2,1)
29.35	3.0427	1.7	(2,0,-1)
30.84	2.8991	1.9	(2,-1,-1)
34.01	2.6360	1.3	(0,1,-2)
34.68	2.5866	2.3	(1,2,-1)
34.71	2.5842	39.2	(2,1,-1)
35.10	2.5567	1.7	(1,0,-2)

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Energy Properties

Formation Energy/atom

-0.82337

eV/atom

Energy/atom

-7.44850

eV/atom

Energy above Hull

0.7119

eV/atom

Uncorrected Energy

-6.0144

eV/atom

Volume/atom

10.69

Å³

c/a Ratio

0.7782

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

42.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.187100

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.524

Element Family

N/A

Solute Fraction

0.476

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.353

Family

Binary Alloy

Matrix Element

O · 0.524

Related Tasks

Related computation task IDs (2)

aaabtmov aaabwbns

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-799417

Reference Citation

The crystal structure and related material properties of Fe10O11 were obtained from the Materials Project database (MP-ID: mp-799417, 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

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Raw CIF Data

# generated using pymatgen
data_Fe10O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.87970300
_cell_length_b   6.80744188
_cell_length_c   5.35378149
_cell_angle_alpha   104.79498320
_cell_angle_beta   98.41747560
_cell_angle_gamma   107.40716382
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe10O11
_chemical_formula_sum   'Fe10 O11'
_cell_volume   224.47394727
_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  0.65450900  0.91358000  0.18243800  1.0
  Fe  Fe1  1  0.81615100  0.44313100  0.08451700  1.0
  Fe  Fe2  1  0.26703900  0.82958600  0.36111900  1.0
  Fe  Fe3  1  0.44411000  0.35075400  0.26451100  1.0
  Fe  Fe4  1  0.90372500  0.72622000  0.56007200  1.0
  Fe  Fe5  1  0.09627500  0.27378000  0.43992800  1.0
  Fe  Fe6  1  0.55589000  0.64924600  0.73548900  1.0
  Fe  Fe7  1  0.73296100  0.17041400  0.63888100  1.0
  Fe  Fe8  1  0.18384900  0.55686900  0.91548300  1.0
  Fe  Fe9  1  0.34549100  0.08642000  0.81756200  1.0
  O  O10  1  0.94518800  0.83166100  0.28592200  1.0
  O  O11  1  0.33622300  0.93783400  0.09373400  1.0
  O  O12  1  0.50000000  0.50000000  0.00000000  1.0
  O  O13  1  0.77543800  0.32570400  0.34746800  1.0
  O  O14  1  0.57578200  0.75949300  0.44869900  1.0
  O  O15  1  0.12503400  0.42513200  0.17175200  1.0
  O  O16  1  0.22456200  0.67429600  0.65253200  1.0
  O  O17  1  0.87496600  0.57486800  0.82824800  1.0
  O  O18  1  0.42421800  0.24050700  0.55130100  1.0
  O  O19  1  0.05481200  0.16833900  0.71407800  1.0
  O  O20  1  0.66377700  0.06216600  0.90626600  1.0

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