Li2Sn2Au

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-31496 · Space group: I4_1/amd (#141)

Materials Project API

Basic Information

Formula

Li2Sn2Au

MP-ID

mp-31496

Elements

Sites

Density

7.1692

g/cm³

Volume

207.66

Å³

Cell a

4.5683

Cell b

4.5683

Cell c

10.4616

α Angle

102.61

β Angle

102.61

γ Angle

90.00

Space Group

I4_1/amd

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
17.83	4.9752	5.8	(0,0,2)
19.94	4.4525	1.6	(0,1,0)
19.94	4.4525	4.7	(1,0,-1)
23.65	3.7624	100.0	(1,0,1)
37.25	2.4137	3.2	(1,0,3)
38.92	2.3141	30.1	(1,-1,3)
38.92	2.3141	30.1	(1,1,2)
39.45	2.2841	30.0	(2,0,-1)
43.60	2.0758	2.6	(2,0,1)
44.58	2.0323	1.0	(2,1,-1)
45.58	1.9903	17.2	(1,0,4)
46.51	1.9525	17.1	(2,-1,-2)
46.51	1.9525	17.1	(2,1,0)
54.13	1.6944	3.2	(1,-1,5)
55.38	1.6591	1.3	(2,-1,-4)
55.40	1.6584	5.0	(0,0,6)
57.02	1.6151	5.2	(2,-2,0)
57.02	1.6151	5.2	(2,2,-2)
61.83	1.5006	3.5	(2,-1,4)
61.83	1.5006	8.9	(1,-2,-4)
61.83	1.5006	1.8	(2,1,-6)
62.59	1.4842	7.2	(3,0,0)
64.16	1.4515	1.3	(1,0,6)
70.12	1.3420	7.6	(2,0,5)

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Energy Properties

Formation Energy/atom

-0.44432

eV/atom

Energy/atom

-3.46650

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.4569

eV/atom

Volume/atom

20.77

Å³

c/a Ratio

2.2901

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

47.106

GPa

G_VRH

21.387

GPa

Young's Modulus E

55.727

GPa

Poisson Ratio ν

0.303

Pugh Ratio K/G

2.203

Vickers Hardness Est.

1.764

GPa

Ductility

Brittle

Anisotropy

0.882

Lame λ

32.848

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.400

Element Family

Alkali-AlkEarth

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.1010

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.022%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6126

smaller = more stable mixing

VEC

4.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-56.549

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.468

Family

Li-rich Multi-Component

Matrix Element

Li · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.8820

Homogeneous Poisson ν

0.3030

Debye Temperature

209.0

Sound Velocity

1,929.9

m/s

Homogeneity

0.3030

Related Tasks

Related computation task IDs (3)

aaacalfv aaadsuak aaaelyap

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31496

Reference Citation

The crystal structure and related material properties of Li2Sn2Au were obtained from the Materials Project database (MP-ID: mp-31496, 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_Li2Sn2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56826859
_cell_length_b   4.56826881
_cell_length_c   10.46162271
_cell_angle_alpha   102.61123204
_cell_angle_beta   102.61122817
_cell_angle_gamma   90.00001210
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Sn2Au
_chemical_formula_sum   'Li4 Sn4 Au2'
_cell_volume   207.65626649
_cell_formula_units_Z   2
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  0.30210557  0.55210557  0.10420915  1.0
  Li  Li1  1  0.05210557  0.80210557  0.60420915  1.0
  Li  Li2  1  0.69789443  0.44789443  0.89579085  1.0
  Li  Li3  1  0.94789443  0.19789443  0.39579085  1.0
  Sn  Sn4  1  0.20225948  0.95225948  0.90451895  1.0
  Sn  Sn5  1  0.45225948  0.70225948  0.40451895  1.0
  Sn  Sn6  1  0.79774052  0.04774052  0.09548105  1.0
  Sn  Sn7  1  0.54774052  0.29774052  0.59548105  1.0
  Au  Au8  1  0.87500000  0.62500000  0.25000000  1.0
  Au  Au9  1  0.12500000  0.37500000  0.75000000  1.0

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