Li2CuSn2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078460 · Space group: I4_1/amd (#141)

Materials Project API

Basic Information

Formula

Li2CuSn2

MP-ID

mp-1078460

Elements

Sites

Density

5.5687

g/cm³

Volume

187.77

Å³

Cell a

10.1599

Cell b

10.1599

Cell c

10.1599

α Angle

154.95

β Angle

154.95

γ Angle

35.72

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
20.67	4.2964	1.8	(1,0,-1)
24.47	3.6379	100.0	(2,1,-2)
30.13	2.9657	9.2	(2,0,-1)
30.76	2.9070	6.8	(3,2,-3)
37.19	2.4176	4.1	(4,4,-4)
40.26	2.2403	57.7	(4,2,-3)
40.96	2.2032	30.7	(1,-1,1)
47.05	1.9315	14.0	(5,4,-5)
48.29	1.8846	32.7	(3,0,-2)
52.09	1.7559	3.4	(4,1,-3)
55.96	1.6432	2.0	(6,4,-5)
56.34	1.6330	2.8	(6,5,-6)
56.51	1.6284	5.3	(5,3,-5)
57.15	1.6117	3.6	(6,6,-6)
59.32	1.5579	10.4	(2,-2,0)
64.12	1.4524	11.1	(6,3,-5)
65.14	1.4321	6.7	(3,0,-3)
66.31	1.4096	1.3	(7,6,-7)
67.97	1.3792	2.2	(3,-1,-2)
71.98	1.3120	3.0	(7,4,-6)
72.13	1.3096	2.8	(6,2,-4)
72.69	1.3008	7.1	(7,5,-7)
74.13	1.2791	19.5	(5,1,-4)
75.24	1.2629	3.7	(8,6,-7)

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Energy Properties

Formation Energy/atom

-0.31014

eV/atom

Energy/atom

-3.49738

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.3577

eV/atom

Volume/atom

18.78

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

Elastic data not available

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

0.1866

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.411%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4708

smaller = more stable mixing

VEC

4.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.799

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

Related Tasks

Related computation task IDs (2)

aaadsync aaaekvrj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078460

Reference Citation

The crystal structure and related material properties of Li2CuSn2 were obtained from the Materials Project database (MP-ID: mp-1078460, 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_Li2CuSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.15988853
_cell_length_b   10.15988853
_cell_length_c   10.15988853
_cell_angle_alpha   154.95104501
_cell_angle_beta   154.95104501
_cell_angle_gamma   35.71873031
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CuSn2
_chemical_formula_sum   'Li4 Cu2 Sn4'
_cell_volume   187.76890502
_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  0.82610201  0.82610201  0.00000000  1.0
  Li  Li1  1  0.57610201  0.07610201  0.50000000  1.0
  Li  Li2  1  0.92389799  0.42389799  0.50000000  1.0
  Li  Li3  1  0.17389799  0.17389799  -0.00000000  1.0
  Cu  Cu4  1  0.75000000  0.25000000  0.50000000  1.0
  Cu  Cu5  1  0.00000000  0.00000000  -0.00000000  1.0
  Sn  Sn6  1  0.32336432  0.32336432  0.00000000  1.0
  Sn  Sn7  1  0.07336432  0.57336432  0.50000000  1.0
  Sn  Sn8  1  0.42663568  0.92663568  0.50000000  1.0
  Sn  Sn9  1  0.67663568  0.67663568  -0.00000000  1.0

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