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CrGaO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-756183 · Space group: Cmmm (#65)

Basic Information

Formula
CrGaO4
MP-ID
mp-756183
Elements
3
Sites
6
Density
5.0461
g/cm³
Volume
61.11
ų
Cell a
4.5378
Å
Cell b
5.4230
Å
Cell c
4.5436
Å
α Angle
91.47
°
β Angle
88.26
°
γ Angle
146.85
°
Space Group
Cmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic 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
19.55 4.5415 2.5 (0,0,1)
19.57 4.5357 2.5 (1,-1,0)
27.37 3.2590 100.0 (1,-1,1)
28.23 3.1618 86.6 (1,-1,-1)
30.14 2.9655 1.5 (0,1,0)
36.17 2.4837 27.9 (0,1,-1)
36.18 2.4830 27.9 (1,-2,0)
36.19 2.4824 28.0 (0,1,1)
36.20 2.4811 28.0 (1,0,0)
39.69 2.2708 11.3 (0,0,2)
39.75 2.2679 11.2 (2,-2,0)
41.13 2.1945 2.0 (1,-2,1)
41.18 2.1923 2.0 (1,0,1)
41.76 2.1632 10.3 (1,-2,-1)
41.76 2.1628 10.3 (1,0,-1)
44.05 2.0556 4.7 (1,-1,2)
44.09 2.0540 4.7 (2,-2,1)
54.28 1.6901 15.3 (1,-2,2)
54.30 1.6893 15.3 (2,-3,1)
54.33 1.6887 15.3 (1,0,2)
54.36 1.6877 15.3 (2,-1,1)
55.28 1.6619 13.0 (1,0,-2)
55.28 1.6616 13.0 (1,-2,-2)
55.30 1.6613 13.0 (2,-3,-1)
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Energy Properties

Formation Energy/atom
-1.87694
eV/atom
Energy/atom
-7.28910
eV/atom
Energy above Hull
0.1067
eV/atom
Uncorrected Energy
-6.4979
eV/atom
Volume/atom
10.19
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
0.9990
μB
Mag. Ordering
FiM
Mag. Sites
3
Magnetization/Volume
0.016350
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8676
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.2129
J/mol·K
Ω Parameter
3.5776
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
40.277%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8049
smaller = more stable mixing
VEC
4.167
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.908
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7897
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.554
Family
O-rich Multi-Component
Matrix Element
O · 0.667

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-756183
Reference Citation

The crystal structure and related material properties of CrGaO4 were obtained from the Materials Project database (MP-ID: mp-756183, 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_CrGaO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53778923
_cell_length_b   5.42297967
_cell_length_c   4.54361379
_cell_angle_alpha   91.47113786
_cell_angle_beta   88.26421525
_cell_angle_gamma   146.84929921
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrGaO4
_chemical_formula_sum   'Cr1 Ga1 O4'
_cell_volume   61.11488463
_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  0.50431400  0.00023300  0.49841100  1.0
  Ga  Ga1  1  0.50308300  0.49935100  0.99838700  1.0
  O  O2  1  0.20917100  0.99932300  0.79356600  1.0
  O  O3  1  0.19467700  0.50029400  0.68676200  1.0
  O  O4  1  0.79916900  0.99935500  0.20312200  1.0
  O  O5  1  0.81420700  0.49898000  0.30882500  1.0
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