LiGa2Ni

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-867223 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

LiGa2Ni

MP-ID

mp-867223

Elements

Sites

Density

6.8540

g/cm³

Volume

49.69

Å³

Cell a

4.1265

Cell b

4.1265

Cell c

4.1265

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

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 23)

2θ	d (Å)	I	hkl
26.45	3.3693	30.9	(1,0,0)
26.45	3.3692	10.3	(1,1,1)
30.64	2.9179	33.6	(1,1,0)
43.88	2.0633	100.0	(1,0,-1)
43.88	2.0632	100.0	(2,1,1)
51.97	1.7596	4.4	(1,1,-1)
51.97	1.7596	8.9	(2,1,0)
51.97	1.7595	4.4	(2,2,1)
54.47	1.6847	2.2	(0,0,2)
54.47	1.6847	4.4	(2,0,0)
54.47	1.6846	2.2	(2,2,2)
63.80	1.4589	31.2	(2,2,0)
70.31	1.3388	1.7	(2,0,-1)
70.31	1.3388	1.7	(2,-1,0)
70.32	1.3388	1.7	(3,1,1)
70.32	1.3388	1.7	(3,2,2)
72.42	1.3049	5.7	(2,1,-1)
72.43	1.3049	5.7	(3,2,1)
80.66	1.1912	15.4	(2,-1,-1)
80.66	1.1912	30.8	(3,1,0)
80.66	1.1912	15.4	(3,3,2)
86.70	1.1231	1.8	(3,0,0)
86.70	1.1231	1.8	(3,2,0)

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Energy Properties

Formation Energy/atom

-0.39400

eV/atom

Energy/atom

-9.70749

eV/atom

Energy above Hull

0.0048

eV/atom

Uncorrected Energy

-9.7075

eV/atom

Volume/atom

12.42

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

90.520

GPa

G_VRH

42.228

GPa

Young's Modulus E

109.636

GPa

Poisson Ratio ν

0.298

Pugh Ratio K/G

2.144

Vickers Hardness Est.

4.321

GPa

Ductility

Brittle

Anisotropy

3.411

Lame λ

62.368

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.500

Element Family

PostTransition-Noble

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

0.1983

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.335%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3761

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.375

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.505

Family

Ga-rich Multi-Component

Matrix Element

Ga · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

3.4110

Homogeneous Poisson ν

0.2980

Debye Temperature

356.2

Sound Velocity

2,771.9

m/s

Homogeneity

0.2980

Related Tasks

Related computation task IDs (2)

aaaciamw aaaemmur

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867223

Reference Citation

The crystal structure and related material properties of LiGa2Ni were obtained from the Materials Project database (MP-ID: mp-867223, 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_LiGa2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.12644510
_cell_length_b   4.12644508
_cell_length_c   4.12644517
_cell_angle_alpha   60.00159235
_cell_angle_beta   60.00159303
_cell_angle_gamma   60.00159297
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiGa2Ni
_chemical_formula_sum   'Li1 Ga2 Ni1'
_cell_volume   49.68541304
_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  0.25000082  0.25000082  0.25000082  1.0
  Ga  Ga1  1  -0.00000034  -0.00000033  -0.00000034  1.0
  Ga  Ga2  1  0.49999968  0.49999968  0.49999969  1.0
  Ni  Ni3  1  0.74999984  0.74999983  0.74999983  1.0

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