Li2Sm2Si2Sb

High-Entropy Materials HEA

MP-ID: mp-3248087 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Li2Sm2Si2Sb

MP-ID

mp-3248087

Elements

Sites

Density

5.6976

g/cm³

Volume

287.09

Å³

Cell a

9.6611

Cell b

9.6611

Cell c

6.8289

α Angle

90.00

β Angle

90.00

γ Angle

153.23

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	5.5246	1.9	(1,-1,1)
20.41	4.3516	44.7	(1,0,0)
22.97	3.8713	8.5	(2,-2,1)
24.25	3.6698	3.6	(1,0,1)
24.45	3.6406	6.3	(1,-2,0)
24.45	3.6406	6.3	(2,-1,0)
26.10	3.4144	45.7	(0,0,2)
27.80	3.2092	1.3	(1,-1,2)
31.07	2.8780	5.1	(3,-2,0)
31.42	2.8475	46.4	(3,-3,1)
33.36	2.6862	58.1	(1,0,2)
33.80	2.6521	100.0	(3,-2,1)
36.06	2.4905	5.8	(2,-1,2)
38.31	2.3497	1.2	(4,-4,0)
40.33	2.2366	23.9	(1,1,0)
40.61	2.2218	4.5	(4,-4,1)
41.02	2.2006	2.2	(2,-3,2)
41.02	2.2006	2.2	(3,-2,2)
41.39	2.1817	1.7	(3,-4,1)
41.39	2.1817	1.7	(4,-3,1)
44.21	2.0486	5.9	(2,-2,3)
46.92	1.9366	1.4	(1,-3,1)
46.92	1.9366	1.4	(3,-1,1)
47.08	1.9301	1.1	(1,-2,3)

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Energy Properties

Formation Energy/atom

-0.86093

eV/atom

Energy/atom

-16.21709

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.2171

eV/atom

Volume/atom

20.51

Å³

c/a Ratio

0.7068

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

0.8183

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.151%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4414

smaller = more stable mixing

VEC

3.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.452

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcuwl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248087

Reference Citation

The crystal structure and related material properties of Li2Sm2Si2Sb were obtained from the Materials Project database (MP-ID: mp-3248087, 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_Li2Sm2Si2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.66108779
_cell_length_b   9.66108854
_cell_length_c   6.82885792
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   153.22905859
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Sm2Si2Sb
_chemical_formula_sum   'Li4 Sm4 Si4 Sb2'
_cell_volume   287.09290124
_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  0.81366269  0.18633731  0.55716507  1.0
  Li  Li1  1  0.18633731  0.81366269  0.44283493  1.0
  Li  Li2  1  0.18633731  0.81366269  0.05716507  1.0
  Li  Li3  1  0.81366269  0.18633731  0.94283493  1.0
  Sm  Sm4  1  0.54603243  0.45396757  0.25000000  1.0
  Sm  Sm5  1  0.45396757  0.54603243  0.75000000  1.0
  Sm  Sm6  1  0.35279630  0.64720370  0.25000000  1.0
  Sm  Sm7  1  0.64720370  0.35279630  0.75000000  1.0
  Si  Si8  1  0.94234225  0.05765775  0.07460969  1.0
  Si  Si9  1  0.05765775  0.94234225  0.92539031  1.0
  Si  Si10  1  0.05765775  0.94234225  0.57460969  1.0
  Si  Si11  1  0.94234225  0.05765775  0.42539031  1.0
  Sb  Sb12  1  0.71836740  0.28163260  0.25000000  1.0
  Sb  Sb13  1  0.28163260  0.71836740  0.75000000  1.0

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