GaCu2
Traditional Materials TRAMP-ID: mp-1077001 · Space group: Imma (#74)
Basic Information
Formula
GaCu2
MP-ID
mp-1077001
Elements
2
Sites
6
Density
8.2778
g/cm³
Volume
78.96
ų
Cell a
4.9404
Å
Cell b
4.9404
Å
Cell c
4.9404
Å
α Angle
130.02
°
β Angle
116.81
°
γ Angle
84.61
°
Space Group
Imma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 18)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 34.65 | 2.5885 | 8.8 | (1,-1,1) |
| 42.81 | 2.1122 | 45.2 | (0,2,-2) |
| 42.93 | 2.1065 | 92.3 | (1,-2,1) |
| 42.99 | 2.1039 | 100.0 | (2,1,-2) |
| 43.35 | 2.0872 | 49.0 | (1,-1,-1) |
| 56.35 | 1.6326 | 7.7 | (0,3,-2) |
| 56.65 | 1.6248 | 3.7 | (2,-2,0) |
| 62.19 | 1.4926 | 14.7 | (1,3,-3) |
| 62.57 | 1.4846 | 27.5 | (3,-1,-1) |
| 73.12 | 1.2942 | 9.3 | (2,-2,2) |
| 78.54 | 1.2180 | 7.4 | (3,3,-3) |
| 78.58 | 1.2174 | 13.1 | (2,3,-4) |
| 78.84 | 1.2141 | 14.1 | (4,0,-2) |
| 79.25 | 1.2087 | 13.7 | (3,-2,-1) |
| 79.29 | 1.2082 | 14.7 | (3,0,-3) |
| 88.75 | 1.1024 | 22.1 | (1,-4,3) |
| 88.99 | 1.0999 | 11.0 | (3,-3,1) |
| 89.52 | 1.0948 | 1.8 | (4,-1,-2) |
Energy Properties
Formation Energy/atom
0.01152
eV/atom
Energy/atom
-11.03393
eV/atom
Energy above Hull
0.1286
eV/atom
Uncorrected Energy
-3.7200
eV/atom
Volume/atom
13.16
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
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
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
Cu · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.782
Family
Cu-based Alloy
Matrix Element
Cu · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1077001
Reference Citation
The crystal structure and related material properties of GaCu2 were obtained from the Materials Project database (MP-ID: mp-1077001, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_GaCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94036863
_cell_length_b 4.94036863
_cell_length_c 4.94036863
_cell_angle_alpha 130.01709546
_cell_angle_beta 116.80573331
_cell_angle_gamma 84.60721175
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaCu2
_chemical_formula_sum 'Ga2 Cu4'
_cell_volume 78.96268712
_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
Ga Ga0 1 0.24404400 0.49404400 0.75000000 1.0
Ga Ga1 1 0.75595600 0.50595600 0.25000000 1.0
Cu Cu2 1 0.33740600 0.83420600 0.50320000 1.0
Cu Cu3 1 0.66259400 0.16579400 0.49680000 1.0
Cu Cu4 1 0.16899500 0.16579400 0.00320000 1.0
Cu Cu5 1 0.83100500 0.83420600 0.99680000 1.0
