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CrGa

Traditional Materials TRA

MP-ID: mp-1182452 · Space group: R-3m (#166)

Basic Information

Formula
CrGa
MP-ID
mp-1182452
Elements
2
Sites
26
Density
7.1825
g/cm³
Volume
365.83
ų
Cell a
7.7911
Å
Cell b
7.7911
Å
Cell c
7.7911
Å
α Angle
109.34
°
β Angle
109.34
°
γ Angle
109.34
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.93 6.3562 2.5 (1,0,-1)
27.94 3.1935 4.6 (2,0,0)
31.35 2.8536 1.8 (2,1,-1)
31.44 2.8453 11.8 (2,1,-2)
34.31 2.6139 10.7 (1,1,1)
34.54 2.5970 15.0 (3,-1,-1)
37.19 2.4175 10.2 (2,1,0)
37.41 2.4041 11.0 (3,0,-2)
37.43 2.4024 1.9 (3,-1,-2)
42.46 2.1290 100.0 (2,2,-1)
42.58 2.1233 77.4 (3,1,-2)
42.65 2.1199 45.7 (3,-2,-2)
42.67 2.1187 62.5 (3,0,-3)
44.90 2.0188 1.6 (3,1,-1)
47.08 1.9301 1.5 (2,1,1)
47.35 1.9198 10.1 (4,-1,-1)
47.42 1.9173 16.2 (4,-1,-2)
47.42 1.9173 8.1 (2,1,-4)
49.35 1.8468 6.6 (2,2,0)
49.60 1.8378 3.6 (4,0,-2)
49.69 1.8349 4.4 (4,-2,-2)
51.53 1.7735 6.7 (3,1,0)
51.68 1.7688 3.8 (3,-2,2)
51.68 1.7688 1.9 (4,0,-1)
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Energy Properties

Formation Energy/atom
0.01662
eV/atom
Energy/atom
-13.24143
eV/atom
Energy above Hull
0.0823
eV/atom
Uncorrected Energy
-6.3560
eV/atom
Volume/atom
14.07
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
3.1541
μB
Mag. Ordering
FiM
Mag. Sites
13
Magnetization/Volume
0.008620
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
0.734
Family
Binary Alloy
Matrix Element
Cr · 0.500

Related Tasks

Related computation task IDs (4)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1182452
Reference Citation

The crystal structure and related material properties of CrGa were obtained from the Materials Project database (MP-ID: mp-1182452, 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_CrGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.79108226
_cell_length_b   7.79108226
_cell_length_c   7.79108201
_cell_angle_alpha   109.33931002
_cell_angle_beta   109.33931002
_cell_angle_gamma   109.33931536
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrGa
_chemical_formula_sum   'Cr13 Ga13'
_cell_volume   365.82592881
_cell_formula_units_Z   13
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  0.50000000  0.50000000  1.0
  Cr  Cr1  1  0.85421300  0.19796700  0.19796700  1.0
  Cr  Cr2  1  0.19796700  0.85421300  0.19796700  1.0
  Cr  Cr3  1  0.19796700  0.19796700  0.85421300  1.0
  Cr  Cr4  1  0.14578700  0.80203300  0.80203300  1.0
  Cr  Cr5  1  0.80203300  0.14578700  0.80203300  1.0
  Cr  Cr6  1  0.80203300  0.80203300  0.14578700  1.0
  Cr  Cr7  1  0.39350900  0.17690600  0.17690600  1.0
  Cr  Cr8  1  0.17690600  0.39350900  0.17690600  1.0
  Cr  Cr9  1  0.17690600  0.17690600  0.39350900  1.0
  Cr  Cr10  1  0.60649100  0.82309400  0.82309400  1.0
  Cr  Cr11  1  0.82309400  0.60649100  0.82309400  1.0
  Cr  Cr12  1  0.82309400  0.82309400  0.60649100  1.0
  Ga  Ga13  1  0.00000000  0.00000000  0.00000000  1.0
  Ga  Ga14  1  0.19162200  0.54290200  0.54290200  1.0
  Ga  Ga15  1  0.54290200  0.19162200  0.54290200  1.0
  Ga  Ga16  1  0.54290200  0.54290200  0.19162200  1.0
  Ga  Ga17  1  0.80837800  0.45709800  0.45709800  1.0
  Ga  Ga18  1  0.45709800  0.80837800  0.45709800  1.0
  Ga  Ga19  1  0.45709800  0.45709800  0.80837800  1.0
  Ga  Ga20  1  0.11484900  0.50000000  0.88515100  1.0
  Ga  Ga21  1  0.88515100  0.11484900  0.50000000  1.0
  Ga  Ga22  1  0.50000000  0.88515100  0.11484900  1.0
  Ga  Ga23  1  0.88515100  0.50000000  0.11484900  1.0
  Ga  Ga24  1  0.11484900  0.88515100  0.50000000  1.0
  Ga  Ga25  1  0.50000000  0.11484900  0.88515100  1.0
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