Basic Information
Formula
GaCuPt2
MP-ID
mp-862791
Elements
3
Sites
4
Density
15.1484
g/cm³
Volume
57.38
ų
Cell a
4.3293
Å
Cell b
4.3293
Å
Cell c
4.3293
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 6)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 29.17 | 3.0613 | 26.8 | (1,1,0) |
| 41.73 | 2.1647 | 100.0 | (2,1,1) |
| 51.72 | 1.7674 | 7.8 | (2,2,2) |
| 60.48 | 1.5307 | 16.7 | (2,2,0) |
| 68.54 | 1.3691 | 10.5 | (3,2,1) |
| 76.17 | 1.2498 | 33.8 | (3,3,2) |
Energy Properties
Formation Energy/atom
-0.42677
eV/atom
Energy/atom
-5.24416
eV/atom
Energy above Hull
0.0489
eV/atom
Uncorrected Energy
-5.2442
eV/atom
Volume/atom
14.34
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
185.797
GPa
GVRH
298.985
GPa
Young's Modulus E
583.803
GPa
Poisson Ratio ν
-0.024
Pugh Ratio K/G
0.621
Vickers Hardness Est.
94.953
GPa
Ductility
Ductile
Anisotropy
-4.821
Lame λ
-13.526
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pt · 0.500
Element Family
5d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
-4.8210
Homogeneous Poisson ν
-0.0240
Debye Temperature
589.0
K
Sound Velocity
4,808.6
m/s
Homogeneity
-0.0240
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-862791
Reference Citation
The crystal structure and related material properties of GaCuPt2 were obtained from the Materials Project database (MP-ID: mp-862791, 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
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_GaCuPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32932491
_cell_length_b 4.32932491
_cell_length_c 4.32932491
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaCuPt2
_chemical_formula_sum 'Ga1 Cu1 Pt2'
_cell_volume 57.37801797
_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
Ga Ga0 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1.0
Pt Pt2 1 0.25000000 0.25000000 0.25000000 1.0
Pt Pt3 1 0.75000000 0.75000000 0.75000000 1.0
