CrO2

Traditional Materials TRA

MP-ID: mp-1040967 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

CrO2

MP-ID

mp-1040967

Elements

Sites

Density

3.8177

g/cm³

Volume

438.41

Å³

Cell a

5.9648

Cell b

5.9648

Cell c

14.2460

α Angle

89.87

β Angle

89.87

γ Angle

59.88

Space Group

Point Group

Crystal System

Monoclinic

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
17.16	5.1687	5.9	(1,1,-2,0)
17.19	5.1594	11.9	(1,0,-1,0)
18.24	4.8628	4.6	(1,1,-2,1)
18.27	4.8549	15.4	(1,1,-2,-1)
18.28	4.8530	30.2	(1,0,-1,1)
18.30	4.8491	9.5	(1,0,-1,-1)
18.69	4.7486	100.0	(0,0,0,3)
21.21	4.1884	12.7	(1,1,-2,2)
21.25	4.1809	10.8	(1,0,-1,2)
21.26	4.1784	6.1	(1,1,-2,-2)
21.28	4.1759	22.5	(1,0,-1,-2)
25.00	3.5615	1.2	(0,0,0,4)
25.44	3.5013	1.5	(1,1,-2,3)
25.48	3.4962	5.8	(1,0,-1,3)
25.50	3.4925	3.6	(1,1,-2,-3)
25.51	3.4918	3.7	(1,0,-1,-3)
30.48	2.9327	14.0	(1,0,-1,4)
30.52	2.9293	1.2	(1,0,-1,-4)
30.52	2.9292	7.0	(1,1,-2,-4)
34.78	2.5797	1.8	(2,0,-2,0)
35.28	2.5440	20.4	(2,2,-4,1)
35.35	2.5390	1.6	(2,0,-2,1)
35.37	2.5379	40.5	(2,0,-2,-1)
35.51	2.5281	15.1	(2,1,-3,3)

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Energy Properties

Formation Energy/atom

-1.86433

eV/atom

Energy/atom

-8.38066

eV/atom

Energy above Hull

0.1834

eV/atom

Uncorrected Energy

-7.2563

eV/atom

Volume/atom

12.18

Å³

c/a Ratio

2.3884

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

24.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.054740

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

0.580

Family

Binary Alloy

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (2)

aaachfya aaadzpxe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1040967

Reference Citation

The crystal structure and related material properties of CrO2 were obtained from the Materials Project database (MP-ID: mp-1040967, 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   5.96475442
_cell_length_b   5.96475442
_cell_length_c   14.24597264
_cell_angle_alpha   89.87432166
_cell_angle_beta   89.87432166
_cell_angle_gamma   59.88050672
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrO2
_chemical_formula_sum   'Cr12 O24'
_cell_volume   438.41185645
_cell_formula_units_Z   12
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  0.65754600  0.65754600  0.83474100  1.0
  Cr  Cr1  1  0.65791100  0.18481600  0.83466900  1.0
  Cr  Cr2  1  0.99108200  0.99108200  0.50385100  1.0
  Cr  Cr3  1  0.18481600  0.65791100  0.83466900  1.0
  Cr  Cr4  1  0.99193700  0.51782400  0.50455400  1.0
  Cr  Cr5  1  0.16701300  0.16701300  0.34081600  1.0
  Cr  Cr6  1  0.16677400  0.16677400  0.71563400  1.0
  Cr  Cr7  1  0.33006100  0.33006100  0.16063100  1.0
  Cr  Cr8  1  0.51782400  0.99193700  0.50455400  1.0
  Cr  Cr9  1  0.32842700  0.84276100  0.16797700  1.0
  Cr  Cr10  1  0.84276100  0.32842700  0.16797700  1.0
  Cr  Cr11  1  0.83235500  0.83235500  0.04344100  1.0
  O  O12  1  0.35014800  0.35014800  0.90069200  1.0
  O  O13  1  0.50037100  0.50037100  0.75987700  1.0
  O  O14  1  0.34959900  0.79948900  0.90065200  1.0
  O  O15  1  0.79948900  0.34959900  0.90065200  1.0
  O  O16  1  0.67673000  0.67673000  0.56412500  1.0
  O  O17  1  0.49709300  0.00154000  0.76194500  1.0
  O  O18  1  0.83394200  0.83394200  0.43025100  1.0
  O  O19  1  0.00154000  0.49709300  0.76194500  1.0
  O  O20  1  0.83324300  0.83324300  0.91168900  1.0
  O  O21  1  0.67755800  0.14664000  0.56418400  1.0
  O  O22  1  0.14663900  0.67755800  0.56418400  1.0
  O  O23  1  0.00151100  0.00151100  0.76181700  1.0
  O  O24  1  0.02461800  0.02461800  0.24657500  1.0
  O  O25  1  0.88662000  0.30736900  0.42612500  1.0
  O  O26  1  0.30736900  0.88662000  0.42612500  1.0
  O  O27  1  0.16259300  0.16259300  0.09453700  1.0
  O  O28  1  0.16683500  0.16683500  0.58603700  1.0
  O  O29  1  0.02722100  0.44518100  0.24463800  1.0
  O  O30  1  0.44518100  0.02722100  0.24463800  1.0
  O  O31  1  0.30616800  0.30616800  0.42693000  1.0
  O  O32  1  0.15199300  0.67372500  0.09351100  1.0
  O  O33  1  0.67372500  0.15199300  0.09351100  1.0
  O  O34  1  0.50229300  0.50229300  0.21846600  1.0
  O  O35  1  0.67406100  0.67406100  0.09271600  1.0

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