Li2SbPd

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10180 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

Li2SbPd

MP-ID

mp-10180

Elements

Sites

Density

6.3154

g/cm³

Volume

63.65

Å³

Cell a

4.4816

Cell b

4.4816

Cell c

4.4816

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

Yes

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 24)

2θ	d (Å)	I	hkl
24.32	3.6592	80.1	(1,0,0)
24.32	3.6592	80.1	(0,1,0)
40.25	2.2408	25.0	(1,0,-1)
40.25	2.2408	100.0	(1,-1,0)
40.25	2.2408	25.0	(1,2,1)
47.58	1.9109	12.9	(0,1,2)
47.58	1.9109	51.4	(2,1,0)
47.58	1.9109	12.9	(1,2,0)
58.23	1.5845	16.6	(2,0,2)
58.23	1.5845	8.3	(2,2,0)
64.04	1.4540	10.4	(2,0,-1)
64.04	1.4540	12.9	(1,-2,0)
64.04	1.4540	5.2	(3,2,2)
64.04	1.4540	2.6	(2,3,2)
73.15	1.2937	16.6	(1,0,3)
73.15	1.2937	12.5	(3,1,0)
73.15	1.2937	16.6	(3,2,3)
73.15	1.2937	4.2	(3,3,2)
78.40	1.2197	2.9	(0,0,3)
78.40	1.2197	10.1	(2,2,-1)
78.40	1.2197	5.8	(3,2,0)
78.40	1.2197	4.3	(2,3,0)
86.96	1.1204	2.7	(2,0,-2)
86.96	1.1204	8.1	(2,-2,0)

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Energy Properties

Formation Energy/atom

-0.71308

eV/atom

Energy/atom

-14.07312

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.0731

eV/atom

Volume/atom

15.91

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

68.437

GPa

G_VRH

27.178

GPa

Young's Modulus E

72.003

GPa

Poisson Ratio ν

0.325

Pugh Ratio K/G

2.518

Vickers Hardness Est.

1.686

GPa

Ductility

Brittle

Anisotropy

4.647

Lame λ

50.318

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.1054

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.222%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5750

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-74.628

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

Li-rich Multi-Component

Matrix Element

Li · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

4.6470

Homogeneous Poisson ν

0.3250

Debye Temperature

275.1

Sound Velocity

2,324.5

m/s

Homogeneity

0.3250

Related Tasks

Related computation task IDs (5)

aaadmsnl aaadrmiq aaaehfah aaaeuttw aaafwxld

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10180

Reference Citation

The crystal structure and related material properties of Li2SbPd were obtained from the Materials Project database (MP-ID: mp-10180, 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_Li2SbPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48156200
_cell_length_b   4.48156134
_cell_length_c   4.48156245
_cell_angle_alpha   60.00000695
_cell_angle_beta   60.00001181
_cell_angle_gamma   60.00001166
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2SbPd
_chemical_formula_sum   'Li2 Sb1 Pd1'
_cell_volume   63.64632161
_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  0.50000000  0.50000000  0.50000000  1.0
  Li  Li1  1  0.75000000  0.75000000  0.75000000  1.0
  Sb  Sb2  1  0.00000000  0.00000000  0.00000000  1.0
  Pd  Pd3  1  0.25000000  0.25000000  0.25000000  1.0

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