Li2Th2Si2Sn

High-Entropy Materials HEA

MP-ID: mp-3247600 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Li2Th2Si2Sn

MP-ID

mp-3247600

Elements

Sites

Density

7.3704

g/cm³

Volume

294.17

Å³

Cell a

9.7553

Cell b

9.7553

Cell c

6.8516

α Angle

90.00

β Angle

90.00

γ Angle

153.18

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
9.32	9.4893	3.4	(1,-1,0)
15.95	5.5550	3.6	(1,-1,1)
20.18	4.4011	55.6	(1,0,0)
22.80	3.9007	20.8	(2,-2,1)
24.18	3.6801	8.9	(2,-1,0)
26.01	3.4258	44.3	(0,0,2)
30.75	2.9079	3.3	(3,-2,0)
31.14	2.8719	41.8	(3,-3,1)
33.14	2.7034	57.8	(1,0,2)
33.48	2.6768	100.0	(3,-2,1)
35.81	2.5075	4.5	(2,-1,2)
37.93	2.3723	1.2	(4,-4,0)
38.75	2.3240	1.2	(3,-3,2)
39.85	2.2622	21.6	(1,1,0)
40.23	2.2418	3.2	(4,-4,1)
40.70	2.2170	2.7	(3,-2,2)
40.98	2.2022	2.9	(4,-3,1)
44.00	2.0579	7.9	(2,-2,3)
46.40	1.9569	6.8	(3,-1,1)
47.57	1.9113	1.2	(5,-4,0)
47.93	1.8979	6.2	(5,-5,0)
48.21	1.8878	17.5	(1,1,2)
49.21	1.8517	15.2	(3,-3,3)
49.51	1.8410	1.1	(5,-4,1)

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Energy Properties

Formation Energy/atom

-0.63782

eV/atom

Energy/atom

-28.35462

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.3546

eV/atom

Volume/atom

21.01

Å³

c/a Ratio

0.7024

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

1.0434

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.925%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4049

smaller = more stable mixing

VEC

2.571

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)

aaahcuds

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247600

Reference Citation

The crystal structure and related material properties of Li2Th2Si2Sn were obtained from the Materials Project database (MP-ID: mp-3247600, 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_Li2Th2Si2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.75526304
_cell_length_b   9.75526279
_cell_length_c   6.85164131
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   153.18257532
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Th2Si2Sn
_chemical_formula_sum   'Li4 Th4 Si4 Sn2'
_cell_volume   294.16604922
_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  0.81590974  0.18409026  0.43767504  1.0
  Li  Li1  1  0.18409026  0.81590974  0.56232496  1.0
  Li  Li2  1  0.81590974  0.18409026  0.06232496  1.0
  Li  Li3  1  0.18409026  0.81590974  0.93767504  1.0
  Th  Th4  1  0.54651866  0.45348134  0.75000000  1.0
  Th  Th5  1  0.45348134  0.54651866  0.25000000  1.0
  Th  Th6  1  0.35097710  0.64902290  0.75000000  1.0
  Th  Th7  1  0.64902290  0.35097710  0.25000000  1.0
  Si  Si8  1  0.94161704  0.05838296  0.92841155  1.0
  Si  Si9  1  0.05838296  0.94161704  0.07158845  1.0
  Si  Si10  1  0.94161704  0.05838296  0.57158845  1.0
  Si  Si11  1  0.05838296  0.94161704  0.42841155  1.0
  Sn  Sn12  1  0.71942152  0.28057848  0.75000000  1.0
  Sn  Sn13  1  0.28057848  0.71942152  0.25000000  1.0

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