Li2Sm2Si2Sn

High-Entropy Materials HEA

MP-ID: mp-3250351 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Li2Sm2Si2Sn

MP-ID

mp-3250351

Elements

Sites

Density

5.6501

g/cm³

Volume

287.71

Å³

Cell a

9.6608

Cell b

9.6608

Cell c

6.8312

α Angle

90.00

β Angle

90.00

γ Angle

153.17

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
16.04	5.5255	1.4	(1,-1,1)
20.37	4.3596	41.6	(1,0,0)
22.97	3.8713	11.7	(2,-2,1)
24.22	3.6750	3.4	(1,0,1)
24.42	3.6451	6.9	(2,-1,0)
24.42	3.6451	6.9	(1,-2,0)
26.09	3.4156	44.6	(0,0,2)
27.79	3.2101	1.8	(1,-1,2)
31.05	2.8801	2.8	(3,-2,0)
31.05	2.8801	2.8	(2,-3,0)
31.42	2.8473	39.2	(3,-3,1)
33.32	2.6887	55.1	(1,0,2)
33.77	2.6539	100.0	(3,-2,1)
36.04	2.4924	6.5	(2,-1,2)
38.31	2.3493	2.2	(4,-4,0)
40.24	2.2409	23.6	(1,1,0)
40.61	2.2216	6.0	(4,-4,1)
40.99	2.2018	5.1	(3,-2,2)
44.20	2.0491	6.7	(2,-2,3)
46.84	1.9394	1.8	(3,-1,1)
46.84	1.9394	1.8	(1,-3,1)
47.06	1.9312	1.6	(2,-1,3)
48.43	1.8795	5.2	(5,-5,0)
48.59	1.8737	16.9	(1,1,2)

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Energy Properties

Formation Energy/atom

-0.73912

eV/atom

Energy/atom

-15.95812

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.9581

eV/atom

Volume/atom

20.55

Å³

c/a Ratio

0.7071

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

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 · 0.286

Element Family

Alkali-AlkEarth

Solute Fraction

0.714

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3518

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2387

J/mol·K

Ω Parameter

0.8652

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.991%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4247

smaller = more stable mixing

VEC

3.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.875

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyfn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250351

Reference Citation

The crystal structure and related material properties of Li2Sm2Si2Sn were obtained from the Materials Project database (MP-ID: mp-3250351, 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_Li2Sm2Si2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.66076760
_cell_length_b   9.66076694
_cell_length_c   6.83116988
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   153.17462103
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Sm2Si2Sn
_chemical_formula_sum   'Li4 Sm4 Si4 Sn2'
_cell_volume   287.71171452
_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  0.81577334  0.18422666  0.55638129  1.0
  Li  Li1  1  0.18422666  0.81577334  0.44361871  1.0
  Li  Li2  1  0.18422666  0.81577334  0.05638129  1.0
  Li  Li3  1  0.81577334  0.18422666  0.94361871  1.0
  Sm  Sm4  1  0.54819155  0.45180845  0.25000000  1.0
  Sm  Sm5  1  0.45180845  0.54819155  0.75000000  1.0
  Sm  Sm6  1  0.34855842  0.65144158  0.25000000  1.0
  Sm  Sm7  1  0.65144158  0.34855842  0.75000000  1.0
  Si  Si8  1  0.94318078  0.05681922  0.07536115  1.0
  Si  Si9  1  0.05681922  0.94318078  0.92463885  1.0
  Si  Si10  1  0.05681922  0.94318078  0.57536115  1.0
  Si  Si11  1  0.94318078  0.05681922  0.42463885  1.0
  Sn  Sn12  1  0.71909683  0.28090317  0.25000000  1.0
  Sn  Sn13  1  0.28090317  0.71909683  0.75000000  1.0

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