LiSm2Si4Pd

High-Entropy Materials HEA

MP-ID: mp-3249854 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

LiSm2Si4Pd

MP-ID

mp-3249854

Elements

Sites

Density

6.0144

g/cm³

Volume

145.34

Å³

Cell a

8.8236

Cell b

8.8236

Cell c

4.1051

α Angle

90.00

β Angle

90.00

γ Angle

152.95

Space Group

Amm2

Point Group

mm2

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
20.71	4.2895	6.6	(2,-2,0)
21.65	4.1051	4.9	(0,0,1)
22.15	4.0126	29.3	(1,0,0)
24.03	3.7030	37.9	(1,-1,1)
26.64	3.3467	9.8	(2,-1,0)
30.13	2.9658	17.3	(2,-2,1)
31.17	2.8695	11.6	(1,0,1)
31.28	2.8597	14.0	(3,-3,0)
33.98	2.6386	40.0	(3,-2,0)
34.58	2.5939	100.0	(2,-1,1)
38.36	2.3465	15.1	(3,-3,1)
40.65	2.2196	4.5	(3,-2,1)
42.13	2.1447	2.2	(4,-4,0)
42.91	2.1075	3.3	(4,-3,0)
43.88	2.0635	19.4	(1,1,0)
44.12	2.0526	19.1	(0,0,2)
47.85	1.9009	16.5	(4,-4,1)
48.99	1.8595	1.5	(3,-1,0)
49.21	1.8515	1.4	(2,-2,2)
49.43	1.8437	1.0	(1,1,1)
49.91	1.8274	7.1	(1,0,2)
50.64	1.8025	10.5	(2,0,1)
52.28	1.7497	3.0	(2,-1,2)
52.90	1.7307	9.7	(5,-4,0)

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Energy Properties

Formation Energy/atom

-0.80157

eV/atom

Energy/atom

-15.79008

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.7901

eV/atom

Volume/atom

18.17

Å³

c/a Ratio

0.4652

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

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

0.9971

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.940%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4274

smaller = more stable mixing

VEC

4.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.816

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxmk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249854

Reference Citation

The crystal structure and related material properties of LiSm2Si4Pd were obtained from the Materials Project database (MP-ID: mp-3249854, 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_LiSm2Si4Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.82363609
_cell_length_b   8.82363620
_cell_length_c   4.10512319
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   152.95110370
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSm2Si4Pd
_chemical_formula_sum   'Li1 Sm2 Si4 Pd1'
_cell_volume   145.34321820
_cell_formula_units_Z   1
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  0.75010838  0.24989162  0.75000000  1.0
  Sm  Sm1  1  0.60050849  0.39949151  0.25000000  1.0
  Sm  Sm2  1  0.39907975  0.60092025  0.75000000  1.0
  Si  Si3  1  0.96477244  0.03522756  0.25000000  1.0
  Si  Si4  1  0.03492097  0.96507903  0.75000000  1.0
  Si  Si5  1  0.82882206  0.17117794  0.25000000  1.0
  Si  Si6  1  0.17132423  0.82867577  0.75000000  1.0
  Pd  Pd7  1  0.25046268  0.74953732  0.25000000  1.0

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