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LiGaCu2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-861901 · Space group: Fm-3m (#225)

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
Cubic F
Stability
Yes
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
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)
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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
-

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.
2.916
GPa
Ductility
Brittle
Anisotropy
6.766
Lame λ
62.566
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

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

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.674
Family
Cu-based Alloy
Matrix Element
Cu · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
6.7660
Homogeneous Poisson ν
0.3160
Debye Temperature
332.1
K
Sound Velocity
2,577.7
m/s
Homogeneity
0.3160

Related Tasks

Related computation task IDs (2)

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

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_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
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