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CrO

Traditional Materials TRA

MP-ID: mp-755073 · Space group: P4_2/mmc (#131)

Basic Information

Formula
CrO
MP-ID
mp-755073
Elements
2
Sites
8
Density
4.8009
g/cm³
Volume
94.07
ų
Cell a
4.2109
Å
Cell b
5.2902
Å
Cell c
4.2231
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.14
°
Space Group
P4_2/mmc
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
29.97 2.9820 15.1 (1,0,1)
29.97 2.9817 15.0 (1,0,-1)
33.89 2.6451 49.9 (0,2,0)
34.50 2.5996 99.7 (1,-1,1)
34.50 2.5994 99.7 (1,-1,-1)
34.55 2.5958 100.0 (1,1,1)
34.56 2.5957 100.0 (1,1,-1)
42.83 2.1115 25.8 (0,0,2)
42.96 2.1054 25.6 (2,0,0)
45.82 1.9805 3.5 (1,-2,1)
45.82 1.9804 3.5 (1,-2,-1)
45.90 1.9771 3.5 (1,2,1)
45.90 1.9771 3.5 (1,2,-1)
55.70 1.6502 35.5 (0,2,-2)
55.70 1.6502 35.5 (0,2,2)
55.74 1.6492 35.4 (2,-2,0)
55.88 1.6454 35.1 (2,2,0)
61.00 1.5190 16.2 (1,-3,1)
61.00 1.5189 16.1 (1,-3,-1)
61.10 1.5167 16.0 (1,3,1)
61.10 1.5167 15.9 (1,3,-1)
62.27 1.4910 23.9 (2,0,2)
62.28 1.4909 23.9 (2,0,-2)
71.31 1.3225 14.9 (0,4,0)
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Energy Properties

Formation Energy/atom
-1.96709
eV/atom
Energy/atom
-9.26759
eV/atom
Energy above Hull
0.0051
eV/atom
Uncorrected Energy
-12.3141
eV/atom
Volume/atom
11.76
ų
c/a Ratio
1.0029

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
14.2415
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.151390
μB/ų

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
A
Score
0.706
Family
Binary Alloy
Matrix Element
Cr · 0.500

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-755073
Reference Citation

The crystal structure and related material properties of CrO were obtained from the Materials Project database (MP-ID: mp-755073, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_CrO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.21086704
_cell_length_b   5.29015303
_cell_length_c   4.22308009
_cell_angle_alpha   90.00043766
_cell_angle_beta   89.99565702
_cell_angle_gamma   90.13678026
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrO
_chemical_formula_sum   'Cr4 O4'
_cell_volume   94.07361691
_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  0.40011579  0.90003658  0.50019806  1.0
  Cr  Cr1  1  0.40011421  0.40003647  -0.00019979  1.0
  Cr  Cr2  1  0.90011560  0.90003660  1.00019842  1.0
  Cr  Cr3  1  0.90011351  0.40003653  0.49979950  1.0
  O  O4  1  0.64993787  0.14999664  0.24902937  1.0
  O  O5  1  0.14993753  0.14999643  0.74902954  1.0
  O  O6  1  0.64993485  0.64992980  0.25097244  1.0
  O  O7  1  0.14993464  0.64992996  0.75097246  1.0
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