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CrO

Traditional Materials TRA

MP-ID: mp-1178416 · Space group: C2/c (#15)

Basic Information

Formula
CrO
MP-ID
mp-1178416
Elements
2
Sites
4
Density
4.4994
g/cm³
Volume
50.19
ų
Cell a
3.1091
Å
Cell b
3.1090
Å
Cell c
5.3890
Å
α Angle
92.06
°
β Angle
87.94
°
γ Angle
74.84
°
Space Group
C2/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
29.81 2.9976 14.7 (1,0,0)
29.81 2.9974 14.7 (0,1,0)
33.31 2.6898 50.8 (0,0,2)
33.53 2.6725 100.0 (1,0,1)
33.53 2.6725 100.0 (0,1,-1)
34.95 2.5676 98.4 (1,0,-1)
34.95 2.5675 98.3 (0,1,1)
36.39 2.4692 40.4 (1,1,0)
44.17 2.0505 3.9 (1,0,2)
44.17 2.0505 3.9 (0,1,-2)
46.41 1.9567 3.2 (1,0,-2)
46.41 1.9566 3.2 (0,1,2)
48.26 1.8859 17.5 (1,-1,0)
50.15 1.8190 49.4 (1,1,-2)
50.15 1.8190 49.4 (1,1,2)
58.04 1.5890 29.8 (1,-1,2)
58.74 1.5718 18.5 (1,0,3)
58.74 1.5718 18.5 (0,1,-3)
61.50 1.5079 14.5 (1,0,-3)
61.50 1.5079 14.5 (0,1,3)
61.72 1.5029 23.9 (1,-1,-2)
61.91 1.4988 23.6 (2,0,0)
61.91 1.4987 23.5 (0,2,0)
63.66 1.4617 15.3 (2,1,1)
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Energy Properties

Formation Energy/atom
-1.87940
eV/atom
Energy/atom
-9.17991
eV/atom
Energy above Hull
0.0928
eV/atom
Uncorrected Energy
-7.8369
eV/atom
Volume/atom
12.55
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
AFM
Mag. Sites
2
Magnetization/Volume
0.000000
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
0.647
Family
Binary Alloy
Matrix Element
Cr · 0.500

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1178416
Reference Citation

The crystal structure and related material properties of CrO were obtained from the Materials Project database (MP-ID: mp-1178416, 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   3.10908705
_cell_length_b   3.10896580
_cell_length_c   5.38896278
_cell_angle_alpha   92.06307152
_cell_angle_beta   87.93708655
_cell_angle_gamma   74.83983377
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrO
_chemical_formula_sum   'Cr2 O2'
_cell_volume   50.18884918
_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  0.60006200  0.40003600  0.39998800  1.0
  Cr  Cr1  1  0.09996400  0.89993600  0.89998800  1.0
  O  O2  1  0.58679300  0.88691900  0.15001300  1.0
  O  O3  1  0.61308000  0.91320900  0.65001100  1.0
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