Li2InAu

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30392 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

Li2InAu

MP-ID

mp-30392

Elements

Sites

Density

7.9629

g/cm³

Volume

67.91

Å³

Cell a

4.5795

Cell b

4.5795

Cell c

4.5795

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

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 21)

2θ	d (Å)	I	hkl
23.80	3.7392	100.0	(1,1,1)
27.55	3.2382	6.7	(1,1,0)
39.35	2.2898	73.2	(2,1,1)
39.35	2.2898	14.6	(1,-1,0)
46.51	1.9527	51.5	(2,2,1)
48.70	1.8696	2.1	(2,2,2)
56.87	1.6191	14.9	(2,2,0)
62.51	1.4858	14.2	(3,2,2)
62.51	1.4858	7.1	(2,0,-1)
64.33	1.4482	1.5	(2,3,1)
64.33	1.4482	1.5	(2,1,-1)
71.34	1.3220	10.1	(3,2,3)
71.34	1.3220	20.3	(3,3,2)
76.42	1.2464	15.1	(3,3,3)
76.42	1.2464	1.0	(3,0,0)
84.65	1.1449	1.6	(2,2,4)
84.65	1.1449	6.6	(4,2,2)
84.65	1.1449	1.6	(2,-2,0)
89.53	1.0947	2.9	(3,2,4)
89.53	1.0947	8.6	(4,3,2)
89.53	1.0947	5.7	(3,1,-1)

Get direct link

Energy Properties

Formation Energy/atom

-0.54116

eV/atom

Energy/atom

-20.02540

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.0254

eV/atom

Volume/atom

16.98

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

53.673

GPa

G_VRH

16.653

GPa

Young's Modulus E

45.276

GPa

Poisson Ratio ν

0.359

Pugh Ratio K/G

3.223

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

5.322

Lame λ

42.571

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.500

Element Family

Alkali-AlkEarth

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

0.0977

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.410%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6483

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-59.176

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

Li-rich Multi-Component

Matrix Element

Li · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

5.3220

Homogeneous Poisson ν

0.3590

Debye Temperature

188.5

Sound Velocity

1,628.0

m/s

Homogeneity

0.3590

Related Tasks

Related computation task IDs (5)

aaadmvhw aaadsewt aaaeilrb aaaeusdi aaafdjag

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30392

Reference Citation

The crystal structure and related material properties of Li2InAu were obtained from the Materials Project database (MP-ID: mp-30392, 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_Li2InAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57954334
_cell_length_b   4.57954356
_cell_length_c   4.57954380
_cell_angle_alpha   59.99999823
_cell_angle_beta   59.99999669
_cell_angle_gamma   59.99999517
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2InAu
_chemical_formula_sum   'Li2 In1 Au1'
_cell_volume   67.91278715
_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  0.25000000  0.25000000  0.25000000  1.0
  Li  Li1  1  0.50000000  0.50000000  0.50000000  1.0
  In  In2  1  0.00000000  -0.00000000  -0.00000000  1.0
  Au  Au3  1  0.75000000  0.75000000  0.75000000  1.0

Get direct link