Li2La2Si2Sn

High-Entropy Materials HEA

MP-ID: mp-3248804 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Li2La2Si2Sn

MP-ID

mp-3248804

Elements

Sites

Density

4.9482

g/cm³

Volume

313.15

Å³

Cell a

9.9176

Cell b

9.9176

Cell c

6.9717

α Angle

90.00

β Angle

90.00

γ Angle

152.83

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
18.41	4.8201	1.4	(2,-2,0)
19.60	4.5290	38.0	(1,0,0)
22.42	3.9648	9.9	(2,-2,1)
23.42	3.7980	4.7	(1,0,1)
23.58	3.7723	15.3	(2,-1,0)
25.55	3.4859	43.5	(0,0,2)
27.20	3.2781	2.7	(1,-1,2)
30.08	2.9707	3.7	(3,-2,0)
30.08	2.9707	3.7	(2,-3,0)
30.63	2.9183	36.3	(3,-3,1)
32.41	2.7624	53.3	(1,0,2)
32.77	2.7329	100.0	(3,-2,1)
35.05	2.5602	6.9	(2,-1,2)
37.31	2.4100	2.7	(4,-4,0)
38.65	2.3297	25.0	(1,1,0)
39.57	2.2778	6.6	(4,-4,1)
39.87	2.2610	7.0	(3,-2,2)
43.22	2.0933	6.5	(2,-2,3)
45.14	2.0086	3.1	(3,-1,1)
45.86	1.9786	1.8	(2,-1,3)
46.31	1.9605	2.4	(4,-3,2)
46.91	1.9369	17.2	(1,1,2)
47.14	1.9280	4.9	(5,-5,0)
47.90	1.8990	1.2	(2,0,2)

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Energy Properties

Formation Energy/atom

-0.77172

eV/atom

Energy/atom

-15.99410

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.9941

eV/atom

Volume/atom

22.37

Å³

c/a Ratio

0.7030

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

0.3362

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.177%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4382

smaller = more stable mixing

VEC

2.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.250

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcvya

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248804

Reference Citation

The crystal structure and related material properties of Li2La2Si2Sn were obtained from the Materials Project database (MP-ID: mp-3248804, 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_Li2La2Si2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.91764462
_cell_length_b   9.91764453
_cell_length_c   6.97171661
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   152.82826040
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2La2Si2Sn
_chemical_formula_sum   'Li4 La4 Si4 Sn2'
_cell_volume   313.14753448
_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  0.81689983  0.18310017  0.44209152  1.0
  Li  Li1  1  0.18310017  0.81689983  0.55790848  1.0
  Li  Li2  1  0.81689983  0.18310017  0.05790848  1.0
  Li  Li3  1  0.18310017  0.81689983  0.94209152  1.0
  La  La4  1  0.54771051  0.45228949  0.75000000  1.0
  La  La5  1  0.45228949  0.54771051  0.25000000  1.0
  La  La6  1  0.34634227  0.65365773  0.75000000  1.0
  La  La7  1  0.65365773  0.34634227  0.25000000  1.0
  Si  Si8  1  0.94456152  0.05543848  0.92239112  1.0
  Si  Si9  1  0.05543848  0.94456152  0.07760888  1.0
  Si  Si10  1  0.94456152  0.05543848  0.57760888  1.0
  Si  Si11  1  0.05543848  0.94456152  0.42239112  1.0
  Sn  Sn12  1  0.71900105  0.28099895  0.75000000  1.0
  Sn  Sn13  1  0.28099895  0.71900105  0.25000000  1.0

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