FeO2

Traditional Materials TRA

MP-ID: mp-796259 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

FeO2

MP-ID

mp-796259

Elements

Sites

Density

4.3582

g/cm³

Volume

133.88

Å³

Cell a

3.0365

Cell b

4.6529

Cell c

9.4759

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

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
18.73	4.7379	4.4	(0,0,2)
21.27	4.1766	100.0	(0,1,1)
34.31	2.6134	34.5	(0,1,3)
35.10	2.5565	25.6	(1,0,2)
36.59	2.4560	45.6	(1,1,1)
37.98	2.3690	7.4	(0,0,4)
38.70	2.3265	4.8	(0,2,0)
40.25	2.2406	14.0	(1,1,2)
42.84	2.1111	5.1	(0,1,4)
45.81	1.9808	8.8	(1,1,3)
48.76	1.8678	2.5	(1,0,4)
50.34	1.8126	1.2	(1,2,1)
52.11	1.7552	1.2	(0,1,5)
53.24	1.7206	37.8	(1,2,2)
55.35	1.6599	16.8	(0,2,4)
58.44	1.5793	1.1	(0,0,6)
60.49	1.5306	1.7	(0,3,1)
60.97	1.5196	18.2	(1,1,5)
61.03	1.5182	9.3	(2,0,0)
63.92	1.4565	2.1	(1,2,4)
65.41	1.4269	7.0	(2,1,1)
66.76	1.4011	10.9	(1,0,6)
67.25	1.3922	5.9	(0,3,3)
68.67	1.3668	8.6	(1,3,1)

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Energy Properties

Formation Energy/atom

-1.21812

eV/atom

Energy/atom

-7.34010

eV/atom

Energy above Hull

0.2045

eV/atom

Uncorrected Energy

-6.1301

eV/atom

Volume/atom

11.16

Å³

c/a Ratio

3.1207

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.9989

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.119500

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.486

Family

Binary Alloy

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (3)

aaabtjsm aaaezdxb aaaezmdx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-796259

Reference Citation

The crystal structure and related material properties of FeO2 were obtained from the Materials Project database (MP-ID: mp-796259, 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_FeO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03645800
_cell_length_b   4.65290700
_cell_length_c   9.47586400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeO2
_chemical_formula_sum   'Fe4 O8'
_cell_volume   133.87838648
_cell_formula_units_Z   4
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  0.25000000  0.99380700  0.13937500  1.0
  Fe  Fe1  1  0.25000000  0.50619300  0.63937500  1.0
  Fe  Fe2  1  0.75000000  0.00619300  0.86062500  1.0
  Fe  Fe3  1  0.75000000  0.49380700  0.36062500  1.0
  O  O4  1  0.25000000  0.80332900  0.95968600  1.0
  O  O5  1  0.25000000  0.69667100  0.45968600  1.0
  O  O6  1  0.75000000  0.19667100  0.04031400  1.0
  O  O7  1  0.75000000  0.30332900  0.54031400  1.0
  O  O8  1  0.25000000  0.23896700  0.78556900  1.0
  O  O9  1  0.25000000  0.26103300  0.28556900  1.0
  O  O10  1  0.75000000  0.76103300  0.21443100  1.0
  O  O11  1  0.75000000  0.73896700  0.71443100  1.0

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