Li2Sm2Si2Pb

High-Entropy Materials HEA

MP-ID: mp-3252932 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Li2Sm2Si2Pb

MP-ID

mp-3252932

Elements

Sites

Density

6.5917

g/cm³

Volume

291.20

Å³

Cell a

9.7217

Cell b

9.7217

Cell c

6.8496

α Angle

90.00

β Angle

90.00

γ Angle

153.27

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
9.35	9.4584	10.3	(1,-1,0)
18.76	4.7292	3.9	(2,-2,0)
20.31	4.3730	38.4	(1,0,0)
22.85	3.8917	2.0	(2,-2,1)
24.15	3.6859	19.4	(1,0,1)
24.32	3.6601	18.2	(2,-1,0)
26.02	3.4248	51.7	(0,0,2)
27.63	3.2281	5.0	(2,-1,1)
27.70	3.2202	7.2	(1,-1,2)
30.89	2.8945	9.9	(3,-2,0)
31.23	2.8640	49.6	(3,-3,1)
32.27	2.7738	1.6	(2,-2,2)
33.23	2.6963	48.4	(1,0,2)
33.61	2.6662	100.0	(3,-2,1)
35.91	2.5007	9.6	(2,-1,2)
38.06	2.3646	1.2	(4,-4,0)
38.89	2.3160	1.2	(4,-3,0)
40.12	2.2474	25.4	(1,1,0)
40.35	2.2352	9.7	(4,-4,1)
40.82	2.2107	9.2	(3,-2,2)
44.04	2.0561	2.6	(2,-2,3)
44.78	2.0239	3.0	(1,0,3)
46.90	1.9372	4.8	(2,-1,3)
47.39	1.9185	5.0	(4,-3,2)

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Energy Properties

Formation Energy/atom

-0.70177

eV/atom

Energy/atom

-20.42633

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.4263

eV/atom

Volume/atom

20.80

Å³

c/a Ratio

0.7046

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

0.9753

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.456%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5024

smaller = more stable mixing

VEC

3.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.464

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdcau

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252932

Reference Citation

The crystal structure and related material properties of Li2Sm2Si2Pb were obtained from the Materials Project database (MP-ID: mp-3252932, 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_Li2Sm2Si2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.72171904
_cell_length_b   9.72171904
_cell_length_c   6.84958326
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   153.26804639
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Sm2Si2Pb
_chemical_formula_sum   'Li4 Sm4 Si4 Pb2'
_cell_volume   291.19659871
_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  0.81709929  0.18290071  0.55706841  1.0
  Li  Li1  1  0.18290071  0.81709929  0.44293159  1.0
  Li  Li2  1  0.18290071  0.81709929  0.05706841  1.0
  Li  Li3  1  0.81709929  0.18290071  0.94293159  1.0
  Sm  Sm4  1  0.54770731  0.45229269  0.25000000  1.0
  Sm  Sm5  1  0.45229269  0.54770731  0.75000000  1.0
  Sm  Sm6  1  0.35064308  0.64935692  0.25000000  1.0
  Sm  Sm7  1  0.64935692  0.35064308  0.75000000  1.0
  Si  Si8  1  0.94354266  0.05645734  0.07543754  1.0
  Si  Si9  1  0.05645734  0.94354266  0.92456246  1.0
  Si  Si10  1  0.05645734  0.94354266  0.57543754  1.0
  Si  Si11  1  0.94354266  0.05645734  0.42456246  1.0
  Pb  Pb12  1  0.71967266  0.28032734  0.25000000  1.0
  Pb  Pb13  1  0.28032734  0.71967266  0.75000000  1.0

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