Basic Information
Formula
LiGaCu2
MP-ID
mp-861901
Elements
3
Sites
4
Density
6.8585
g/cm³
Volume
49.33
ų
Cell a
4.1165
Å
Cell b
4.1165
Å
Cell c
4.1165
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
Yes
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 26.52 | 3.3614 | 39.4 | (1,0,0) |
| 26.52 | 3.3610 | 13.1 | (1,1,1) |
| 30.71 | 2.9109 | 21.2 | (1,1,0) |
| 43.99 | 2.0584 | 66.7 | (1,0,-1) |
| 43.99 | 2.0584 | 33.3 | (0,1,-1) |
| 43.99 | 2.0583 | 100.0 | (2,1,1) |
| 52.10 | 1.7554 | 4.0 | (1,1,-1) |
| 52.10 | 1.7554 | 2.0 | (1,-1,1) |
| 52.10 | 1.7554 | 11.9 | (2,1,0) |
| 52.11 | 1.7553 | 6.0 | (2,2,1) |
| 54.61 | 1.6807 | 3.6 | (2,0,0) |
| 54.61 | 1.6805 | 1.2 | (2,2,2) |
| 63.97 | 1.4555 | 30.6 | (2,2,0) |
| 70.50 | 1.3357 | 1.6 | (2,0,-1) |
| 70.50 | 1.3357 | 3.1 | (2,-1,0) |
| 70.51 | 1.3356 | 2.3 | (3,1,1) |
| 70.51 | 1.3356 | 2.3 | (3,2,2) |
| 72.62 | 1.3019 | 2.2 | (2,1,-1) |
| 72.63 | 1.3018 | 1.3 | (3,2,1) |
| 72.63 | 1.3018 | 1.3 | (3,1,2) |
| 80.89 | 1.1884 | 14.9 | (2,-1,-1) |
| 80.89 | 1.1884 | 14.9 | (3,1,0) |
| 80.89 | 1.1884 | 14.9 | (1,3,0) |
| 80.90 | 1.1883 | 14.9 | (3,3,2) |
Energy Properties
Formation Energy/atom
-0.20468
eV/atom
Energy/atom
-9.08545
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.0854
eV/atom
Volume/atom
12.33
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
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
86.815
GPa
GVRH
36.374
GPa
Young's Modulus E
95.750
GPa
Poisson Ratio ν
0.316
Pugh Ratio K/G
2.387
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
6.766
Lame λ
62.566
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.4941
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.225%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3871
smaller = more stable mixing
VEC
6.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-15.188
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-861901
Reference Citation
The crystal structure and related material properties of LiGaCu2 were obtained from the Materials Project database (MP-ID: mp-861901, 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_LiGaCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11654140
_cell_length_b 4.11654136
_cell_length_c 4.11654140
_cell_angle_alpha 60.00490715
_cell_angle_beta 60.00490948
_cell_angle_gamma 60.00490761
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGaCu2
_chemical_formula_sum 'Li1 Ga1 Cu2'
_cell_volume 49.33223416
_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
Li Li0 1 0.74999966 0.74999970 0.74999970 1.0
Ga Ga1 1 0.25000014 0.25000015 0.25000015 1.0
Cu Cu2 1 0.49999996 0.49999996 0.49999995 1.0
Cu Cu3 1 0.00000023 0.00000019 0.00000020 1.0
