CrO2

Traditional Materials TRA

MP-ID: mp-1047643 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

CrO2

MP-ID

mp-1047643

Elements

Sites

Density

4.1119

g/cm³

Volume

135.68

Å³

Cell a

4.9740

Cell b

4.9740

Cell c

9.7671

α Angle

90.00

β Angle

90.00

γ Angle

145.84

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
18.17	4.8835	100.0	(0,0,2)
18.66	4.7547	5.8	(1,-1,0)
20.78	4.2750	88.0	(1,-1,1)
26.16	3.4067	1.4	(1,-1,2)
32.05	2.7929	42.8	(1,0,0)
33.36	2.6863	55.0	(1,-1,3)
33.37	2.6852	7.9	(1,0,1)
36.81	2.4418	1.5	(0,0,4)
37.08	2.4244	1.8	(1,0,2)
37.84	2.3773	9.8	(2,-2,0)
41.58	2.1721	11.3	(1,-1,4)
42.06	2.1483	42.3	(2,-1,0)
42.28	2.1375	4.0	(2,-2,2)
42.65	2.1198	12.0	(1,0,3)
43.11	2.0982	25.9	(2,-1,1)
46.16	1.9665	28.6	(2,-1,2)
47.35	1.9200	2.1	(2,-2,3)
49.59	1.8383	2.2	(1,0,4)
50.51	1.8069	17.1	(1,-1,5)
50.93	1.7931	21.7	(2,-1,3)
56.53	1.6278	10.3	(0,0,6)
57.58	1.6007	11.8	(1,0,5)
57.85	1.5939	5.8	(3,-2,0)
58.69	1.5731	5.5	(3,-2,1)

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Energy Properties

Formation Energy/atom

-1.86051

eV/atom

Energy/atom

-8.37684

eV/atom

Energy above Hull

0.1872

eV/atom

Uncorrected Energy

-7.2525

eV/atom

Volume/atom

11.31

Å³

c/a Ratio

1.9636

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0012

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.058970

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

0.578

Family

Binary Alloy

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (3)

aaachpuw aaadehdc aaadvcxz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1047643

Reference Citation

The crystal structure and related material properties of CrO2 were obtained from the Materials Project database (MP-ID: mp-1047643, 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_CrO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97402009
_cell_length_b   4.97402009
_cell_length_c   9.76704700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   145.84110601
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrO2
_chemical_formula_sum   'Cr4 O8'
_cell_volume   135.68138340
_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
  Cr  Cr0  1  0.13362900  0.86637100  0.07327400  1.0
  Cr  Cr1  1  0.86637100  0.13362900  0.92672600  1.0
  Cr  Cr2  1  0.13362900  0.86637100  0.42672600  1.0
  Cr  Cr3  1  0.86637100  0.13362900  0.57327400  1.0
  O  O4  1  0.76139000  0.23861000  0.39854600  1.0
  O  O5  1  0.23861000  0.76139000  0.60145400  1.0
  O  O6  1  0.23861000  0.76139000  0.89854600  1.0
  O  O7  1  0.76139000  0.23861000  0.10145400  1.0
  O  O8  1  0.07539600  0.92460400  0.25000000  1.0
  O  O9  1  0.92460400  0.07539600  0.75000000  1.0
  O  O10  1  0.50000000  0.50000000  0.00000000  1.0
  O  O11  1  0.50000000  0.50000000  0.50000000  1.0

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