FeO2

Traditional Materials TRA

MP-ID: mp-850222 · Space group: P4_2/mnm (#136)

Materials Project API

Basic Information

Formula

FeO2

MP-ID

mp-850222

Elements

Sites

Density

4.6122

g/cm³

Volume

63.25

Å³

Cell a

4.6094

Cell b

4.6094

Cell c

2.9771

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_2/mnm

Point Group

4/mmm

Crystal System

Tetragonal

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 15)

2θ	d (Å)	I	hkl
27.36	3.2594	100.0	(1,1,0)
35.91	2.5008	51.7	(1,0,1)
39.08	2.3047	11.4	(2,0,0)
41.06	2.1982	12.1	(1,1,1)
43.92	2.0614	5.0	(2,1,0)
54.11	1.6948	58.8	(2,1,1)
56.47	1.6297	15.9	(2,2,0)
62.38	1.4886	7.7	(0,0,2)
63.86	1.4576	9.5	(3,1,0)
68.75	1.3654	20.5	(3,0,1)
69.41	1.3540	11.3	(1,1,2)
76.13	1.2504	3.5	(2,0,2)
82.03	1.1747	6.4	(3,2,1)
83.98	1.1524	3.1	(4,0,0)
89.08	1.0991	7.5	(2,2,2)

Get direct link

Energy Properties

Formation Energy/atom

-1.27740

eV/atom

Energy/atom

-7.39938

eV/atom

Energy above Hull

0.1452

eV/atom

Uncorrected Energy

-6.1894

eV/atom

Volume/atom

10.54

Å³

c/a Ratio

0.6459

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0325

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.126990

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

0.526

Family

Binary Alloy

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (5)

aaadopud aaadwdju aaadyauc aaaeptrc aaafbjeb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850222

Reference Citation

The crystal structure and related material properties of FeO2 were obtained from the Materials Project database (MP-ID: mp-850222, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_FeO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.60941300
_cell_length_b   4.60941300
_cell_length_c   2.97710800
_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   'Fe2 O4'
_cell_volume   63.25368543
_cell_formula_units_Z   2
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  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe1  1  0.50000000  0.50000000  0.50000000  1.0
  O  O2  1  0.80945600  0.19054400  0.50000000  1.0
  O  O3  1  0.30945600  0.30945600  0.00000000  1.0
  O  O4  1  0.69054400  0.69054400  0.00000000  1.0
  O  O5  1  0.19054400  0.80945600  0.50000000  1.0

Get direct link