CrO2

Traditional Materials TRA

MP-ID: mp-1041961 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

CrO2

MP-ID

mp-1041961

Elements

Sites

Density

3.4547

g/cm³

Volume

80.75

Å³

Cell a

2.9801

Cell b

2.9801

Cell c

10.7885

α Angle

90.00

β Angle

90.00

γ Angle

122.57

Space Group

Cmcm

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
16.43	5.3942	100.0	(0,0,0,2)
33.22	2.6971	3.7	(0,0,0,4)
34.31	2.6135	4.5	(1,-1,0,0)
35.34	2.5401	1.4	(1,-1,0,1)
35.75	2.5115	7.5	(1,0,-1,0)
36.74	2.4461	2.3	(1,0,-1,1)
38.27	2.3520	10.1	(1,-1,0,2)
39.58	2.2768	17.8	(1,0,-1,2)
42.77	2.1142	2.5	(1,-1,0,3)
43.97	2.0591	4.3	(1,0,-1,3)
48.50	1.8769	8.5	(1,-1,0,4)
49.60	1.8380	16.1	(1,0,-1,4)
62.39	1.4885	6.2	(2,-1,-1,0)
62.72	1.4814	4.0	(1,-1,0,6)
63.65	1.4620	7.9	(1,0,-1,6)
65.00	1.4349	7.0	(2,-1,-1,2)
65.15	1.4319	2.7	(1,1,-2,0)
67.70	1.3839	3.0	(1,1,-2,2)
72.54	1.3032	1.6	(2,-1,-1,4)
74.75	1.2700	1.1	(2,-2,0,2)
78.15	1.2230	2.1	(2,0,-2,2)
80.07	1.1984	1.3	(1,-1,0,8)
80.91	1.1881	2.6	(1,0,-1,8)
81.92	1.1760	1.5	(2,-2,0,4)

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Energy Properties

Formation Energy/atom

-1.87208

eV/atom

Energy/atom

-8.38840

eV/atom

Energy above Hull

0.1756

eV/atom

Uncorrected Energy

-7.2641

eV/atom

Volume/atom

13.46

Å³

c/a Ratio

3.6202

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.049540

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

0.586

Family

Binary Alloy

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (5)

aaachhjv aaadwbdh aaadwxmg aaaeprbw aaafbmfj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041961

Reference Citation

The crystal structure and related material properties of CrO2 were obtained from the Materials Project database (MP-ID: mp-1041961, 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_CrO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.98005111
_cell_length_b   2.98005111
_cell_length_c   10.78848900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   122.56626639
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrO2
_chemical_formula_sum   'Cr2 O4'
_cell_volume   80.74522284
_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
  Cr  Cr0  1  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr1  1  0.00000000  0.00000000  0.50000000  1.0
  O  O2  1  0.66409700  0.33590300  0.08919900  1.0
  O  O3  1  0.66409700  0.33590300  0.41080100  1.0
  O  O4  1  0.33590300  0.66409700  0.91080100  1.0
  O  O5  1  0.33590300  0.66409700  0.58919900  1.0

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