Li2SbAu

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30404 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

Li2SbAu

MP-ID

mp-30404

Elements

Sites

Density

7.8756

g/cm³

Volume

70.13

Å³

Cell a

4.6288

Cell b

4.6288

Cell c

4.6288

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 22)

2θ	d (Å)	I	hkl
23.54	3.7794	100.0	(1,0,0)
27.25	3.2731	6.0	(1,1,0)
38.91	2.3144	29.6	(1,0,-1)
38.91	2.3144	59.2	(2,1,1)
45.98	1.9737	13.0	(1,1,-1)
45.98	1.9737	38.9	(2,1,0)
48.15	1.8897	1.9	(2,0,0)
56.21	1.6365	5.1	(2,2,0)
56.21	1.6365	10.2	(2,0,2)
61.77	1.5018	16.2	(2,0,-1)
61.77	1.5018	5.4	(1,-2,0)
63.56	1.4638	1.7	(2,1,-1)
70.47	1.3362	13.0	(1,1,-2)
70.47	1.3362	18.1	(2,-1,-1)
75.46	1.2598	4.1	(0,0,3)
75.46	1.2598	12.2	(3,0,2)
83.55	1.1572	5.0	(2,0,-2)
83.55	1.1572	5.0	(4,2,2)
88.33	1.1065	1.4	(2,1,-2)
88.33	1.1065	7.2	(3,1,-1)
88.33	1.1065	8.6	(4,3,2)
89.92	1.0910	1.1	(3,0,-1)

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Energy Properties

Formation Energy/atom

-0.60005

eV/atom

Energy/atom

-20.86623

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.8662

eV/atom

Volume/atom

17.53

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

54.242

GPa

G_VRH

21.767

GPa

Young's Modulus E

57.597

GPa

Poisson Ratio ν

0.323

Pugh Ratio K/G

2.492

Vickers Hardness Est.

1.166

GPa

Ductility

Brittle

Anisotropy

8.412

Lame λ

39.731

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

0.0988

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.541%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6799

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-68.844

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

8.4120

Homogeneous Poisson ν

0.3230

Debye Temperature

213.4

Sound Velocity

1,862.5

m/s

Homogeneity

0.3230

Related Tasks

Related computation task IDs (5)

aaadmshs aaadrnco aaaeimmc aaaeuiqf aaafjkdr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30404

Reference Citation

The crystal structure and related material properties of Li2SbAu were obtained from the Materials Project database (MP-ID: mp-30404, 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…

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Raw CIF Data

# generated using pymatgen
data_Li2SbAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62882368
_cell_length_b   4.62882366
_cell_length_c   4.62882388
_cell_angle_alpha   60.00000572
_cell_angle_beta   60.00000584
_cell_angle_gamma   59.99999965
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2SbAu
_chemical_formula_sum   'Li2 Sb1 Au1'
_cell_volume   70.12889078
_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
  Sb  Sb2  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Au  Au3  1  0.75000000  0.75000000  0.75000000  1.0

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