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Cr3O8

Traditional Materials TRA

MP-ID: mp-545796 · Space group: C2/m (#12)

Basic Information

Formula
Cr3O8
MP-ID
mp-545796
Elements
2
Sites
11
Density
2.7968
g/cm³
Volume
168.61
ų
Cell a
5.2605
Å
Cell b
5.2605
Å
Cell c
6.8815
Å
α Angle
88.32
°
β Angle
88.32
°
γ Angle
62.37
°
Space Group
C2/m
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
12.87 6.8775 92.4 (0,0,0,1)
19.05 4.6597 1.4 (0,1,-1,0)
19.05 4.6597 1.4 (1,0,-1,0)
19.74 4.4978 6.6 (1,1,-2,0)
22.86 3.8899 81.6 (1,0,-1,1)
22.86 3.8899 81.6 (0,1,-1,1)
23.25 3.8262 4.9 (0,1,-1,-1)
23.25 3.8262 4.9 (1,0,-1,-1)
23.26 3.8249 10.0 (1,1,-2,1)
24.01 3.7064 100.0 (1,1,-2,-1)
25.91 3.4387 5.4 (0,0,0,2)
32.07 2.7907 22.7 (1,0,-1,2)
32.07 2.7907 22.7 (0,1,-1,2)
32.22 2.7782 1.1 (1,1,-2,2)
32.64 2.7437 7.5 (0,1,-1,-2)
32.64 2.7437 7.5 (1,0,-1,-2)
32.88 2.7238 27.3 (1,-1,0,0)
34.13 2.6269 23.7 (1,2,-3,0)
34.13 2.6269 23.7 (2,1,-3,0)
35.45 2.5324 1.5 (1,-1,0,1)
35.45 2.5324 1.5 (1,-1,0,-1)
36.24 2.4789 2.4 (1,2,-3,1)
36.24 2.4789 2.4 (2,1,-3,1)
38.65 2.3299 4.0 (0,2,-2,0)
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Energy Properties

Formation Energy/atom
-1.64962
eV/atom
Energy/atom
-7.88079
eV/atom
Energy above Hull
0.0493
eV/atom
Uncorrected Energy
-6.8360
eV/atom
Volume/atom
15.33
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
2.0002
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.011860
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.727
Element Family
N/A
Solute Fraction
0.273
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.689
Family
Binary Alloy
Matrix Element
O · 0.727

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-545796
Reference Citation

The crystal structure and related material properties of Cr3O8 were obtained from the Materials Project database (MP-ID: mp-545796, 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_Cr3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26046381
_cell_length_b   5.26048529
_cell_length_c   6.88150698
_cell_angle_alpha   88.31799988
_cell_angle_beta   88.31754169
_cell_angle_gamma   62.36648129
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3O8
_chemical_formula_sum   'Cr3 O8'
_cell_volume   168.60799062
_cell_formula_units_Z   1
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  0.36015200  0.36014600  0.27181100  1.0
  Cr  Cr1  1  0.00007200  0.00007300  0.50000200  1.0
  Cr  Cr2  1  0.63995100  0.63995800  0.72809700  1.0
  O  O3  1  0.78812400  0.27840900  0.69018900  1.0
  O  O4  1  0.21371500  0.21371100  0.42655400  1.0
  O  O5  1  0.21188200  0.72149600  0.30979300  1.0
  O  O6  1  0.68997800  0.68997700  0.94765000  1.0
  O  O7  1  0.27840000  0.78813600  0.69019600  1.0
  O  O8  1  0.30995500  0.30995600  0.05236500  1.0
  O  O9  1  0.72150500  0.21187000  0.30978600  1.0
  O  O10  1  0.78626400  0.78626800  0.57355600  1.0
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