LiMgSbPd

High-Entropy Materials HEA

MP-ID: mp-10179 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

LiMgSbPd

MP-ID

mp-10179

Elements

Sites

Density

6.1006

g/cm³

Volume

70.61

Å³

Cell a

4.6395

Cell b

4.6395

Cell c

4.6395

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 10)

2θ	d (Å)	I	hkl
23.48	3.7881	72.8	(1,1,1)
27.18	3.2806	2.1	(1,1,0)
38.82	2.3197	100.0	(2,1,1)
45.87	1.9783	36.0	(2,2,1)
56.07	1.6403	16.8	(2,2,0)
61.62	1.5053	14.7	(3,2,2)
70.29	1.3393	33.5	(3,3,2)
75.26	1.2627	10.9	(3,2,0)
83.31	1.1599	10.5	(4,2,2)
88.07	1.1091	11.3	(4,3,2)

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Energy Properties

Formation Energy/atom

-0.56858

eV/atom

Energy/atom

-3.78065

eV/atom

Energy above Hull

0.0905

eV/atom

Uncorrected Energy

-3.7807

eV/atom

Volume/atom

17.65

Å³

c/a Ratio

1.0000

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 · 0.250

Element Family

Alkali-AlkEarth

Solute Fraction

0.750

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3863

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.5257

J/mol·K

Ω Parameter

0.1970

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.724%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5065

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-60.090

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmpdo aaadrmrr aaaeuoyd aaafanjj aaafwyfc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10179

Reference Citation

The crystal structure and related material properties of LiMgSbPd were obtained from the Materials Project database (MP-ID: mp-10179, 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_LiMgSbPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63948033
_cell_length_b   4.63948033
_cell_length_c   4.63948033
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMgSbPd
_chemical_formula_sum   'Li1 Mg1 Sb1 Pd1'
_cell_volume   70.61435792
_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  0.25000000  0.25000000  0.25000000  1.0
  Mg  Mg1  1  0.50000000  0.50000000  0.50000000  1.0
  Sb  Sb2  1  0.00000000  0.00000000  0.00000000  1.0
  Pd  Pd3  1  0.75000000  0.75000000  0.75000000  1.0

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