CrO

Traditional Materials TRA

MP-ID: mp-755286 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

CrO

MP-ID

mp-755286

Elements

Sites

Density

4.3364

g/cm³

Volume

156.22

Å³

Cell a

3.0047

Cell b

3.1557

Cell c

16.4763

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmm2

Point Group

mm2

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
28.28	3.1557	45.4	(0,1,0)
28.81	3.0994	2.6	(0,1,1)
30.33	2.9469	53.3	(0,1,2)
31.70	2.8228	94.8	(1,0,2)
32.61	2.7461	47.4	(0,0,6)
32.73	2.7362	100.0	(0,1,3)
35.85	2.5050	24.0	(0,1,4)
37.03	2.4275	67.7	(1,0,4)
39.54	2.2792	6.5	(0,1,5)
41.50	2.1761	23.1	(1,1,0)
41.88	2.1573	24.1	(1,1,1)
43.70	2.0715	1.7	(0,1,6)
44.71	2.0270	30.3	(1,0,6)
44.80	2.0230	3.8	(1,1,3)
47.24	1.9241	3.2	(1,1,4)
48.23	1.8867	2.3	(0,1,7)
50.24	1.8159	40.5	(1,1,5)
53.10	1.7247	5.6	(0,1,8)
53.75	1.7055	63.1	(1,1,6)
53.98	1.6988	15.4	(1,0,8)
57.69	1.5978	29.3	(1,1,7)
58.27	1.5835	17.1	(0,1,9)
58.79	1.5707	18.1	(0,2,1)
59.67	1.5497	3.2	(0,2,2)

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Energy Properties

Formation Energy/atom

-1.80088

eV/atom

Energy/atom

-9.10139

eV/atom

Energy above Hull

0.1713

eV/atom

Uncorrected Energy

-7.7584

eV/atom

Volume/atom

13.02

Å³

c/a Ratio

5.4836

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

24.0119

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.153700

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cr · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.595

Family

Binary Alloy

Matrix Element

Cr · 0.500

Related Tasks

Related computation task IDs (3)

aaabzlbr aaadvgic aaadxglk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-755286

Reference Citation

The crystal structure and related material properties of CrO were obtained from the Materials Project database (MP-ID: mp-755286, 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_CrO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.00466700
_cell_length_b   3.15569000
_cell_length_c   16.47629100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrO
_chemical_formula_sum   'Cr6 O6'
_cell_volume   156.22485655
_cell_formula_units_Z   6
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  0.50000000  0.89234500  0.83508300  1.0
  Cr  Cr1  1  0.00000000  0.64768700  0.50000000  1.0
  Cr  Cr2  1  0.50000000  0.89234500  0.16491700  1.0
  Cr  Cr3  1  0.00000000  0.32093300  0.00000000  1.0
  Cr  Cr4  1  0.50000000  0.11555000  0.33480900  1.0
  Cr  Cr5  1  0.50000000  0.11555000  0.66519100  1.0
  O  O6  1  0.00000000  0.04001000  0.75128300  1.0
  O  O7  1  0.00000000  0.82062900  0.91819600  1.0
  O  O8  1  0.00000000  0.82062900  0.08180400  1.0
  O  O9  1  0.00000000  0.04001000  0.24871700  1.0
  O  O10  1  0.00000000  0.15038700  0.41834900  1.0
  O  O11  1  0.00000000  0.15038700  0.58165100  1.0

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