Li2CuSn

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30591 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

Li2CuSn

MP-ID

mp-30591

Elements

Sites

Density

5.3643

g/cm³

Volume

60.72

Å³

Cell a

4.4117

Cell b

4.4117

Cell c

4.4117

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 24)

2θ	d (Å)	I	hkl
24.72	3.6021	100.0	(1,1,1)
28.62	3.1195	2.6	(1,1,0)
28.62	3.1195	5.2	(1,0,1)
40.91	2.2059	30.7	(2,1,1)
40.91	2.2059	61.4	(1,0,-1)
48.39	1.8812	16.7	(2,2,1)
48.39	1.8812	25.0	(2,0,1)
48.39	1.8812	8.3	(1,0,2)
50.69	1.8011	1.3	(2,0,0)
59.24	1.5598	5.1	(2,2,0)
59.24	1.5598	10.3	(2,0,2)
65.18	1.4313	6.9	(3,2,2)
65.18	1.4313	6.9	(2,-1,0)
65.18	1.4313	6.9	(2,0,-1)
67.09	1.3951	1.9	(3,1,2)
67.09	1.3951	1.3	(2,1,3)
74.51	1.2736	2.6	(3,3,2)
74.51	1.2736	15.7	(3,1,0)
74.51	1.2736	5.2	(2,-1,-1)
74.51	1.2736	7.8	(1,1,-2)
79.89	1.2007	3.0	(3,3,1)
79.89	1.2007	6.0	(3,2,0)
79.89	1.2007	5.0	(3,1,3)
79.89	1.2007	2.0	(0,2,3)

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Energy Properties

Formation Energy/atom

-0.32586

eV/atom

Energy/atom

-3.30752

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.4408

eV/atom

Volume/atom

15.18

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

52.666

GPa

G_VRH

30.448

GPa

Young's Modulus E

76.585

GPa

Poisson Ratio ν

0.258

Pugh Ratio K/G

1.730

Vickers Hardness Est.

4.771

GPa

Ductility

Ductile

Anisotropy

2.436

Lame λ

32.367

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

0.2342

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.037%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4755

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.562

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

2.4360

Homogeneous Poisson ν

0.2580

Debye Temperature

318.2

Sound Velocity

2,647.4

m/s

Homogeneity

0.2580

Related Tasks

Related computation task IDs (5)

aaadmnpf aaadrneu aaaeimeu aaaeuksp aaafbypz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30591

Reference Citation

The crystal structure and related material properties of Li2CuSn were obtained from the Materials Project database (MP-ID: mp-30591, 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_Li2CuSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41169671
_cell_length_b   4.41169683
_cell_length_c   4.41169566
_cell_angle_alpha   59.99999357
_cell_angle_beta   59.99999257
_cell_angle_gamma   59.99999159
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CuSn
_chemical_formula_sum   'Li2 Cu1 Sn1'
_cell_volume   60.71580847
_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  0.50000000  0.50000000  0.50000000  1.0
  Li  Li1  1  0.25000000  0.25000000  0.25000000  1.0
  Cu  Cu2  1  0.75000000  0.75000000  0.75000000  1.0
  Sn  Sn3  1  -0.00000000  0.00000000  0.00000000  1.0

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