LaSbPd

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1018745 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

LaSbPd

MP-ID

mp-1018745

Elements

Sites

Density

7.9478

g/cm³

Volume

153.39

Å³

Cell a

4.6218

Cell b

4.6217

Cell c

8.2919

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

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
21.43	4.1460	17.7	(0,0,0,2)
22.21	4.0026	1.7	(1,0,-1,0)
31.06	2.8796	100.0	(1,-1,0,2)
31.06	2.8796	100.0	(1,0,-1,2)
31.06	2.8796	100.0	(0,1,-1,2)
38.97	2.3109	57.1	(2,-1,-1,0)
38.98	2.3109	57.1	(1,-2,1,0)
38.98	2.3109	57.1	(1,1,-2,0)
43.66	2.0730	41.2	(0,0,0,4)
44.91	2.0185	4.8	(2,-1,-1,2)
44.91	2.0185	9.6	(1,1,-2,2)
50.65	1.8023	25.1	(2,-2,0,2)
50.65	1.8023	25.1	(2,0,-2,2)
50.65	1.8023	25.1	(0,2,-2,2)
59.95	1.5431	31.8	(2,-1,-1,4)
59.95	1.5431	31.8	(1,-2,1,4)
59.95	1.5431	31.8	(1,1,-2,4)
65.70	1.4212	22.7	(3,-1,-2,2)
65.70	1.4212	11.4	(2,-3,1,2)
65.70	1.4212	11.4	(2,1,-3,2)
65.70	1.4212	11.4	(1,-3,2,2)
65.70	1.4212	11.4	(1,2,-3,2)
70.59	1.3342	9.7	(3,-3,0,0)
70.59	1.3342	9.7	(3,0,-3,0)

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Energy Properties

Formation Energy/atom

-1.27168

eV/atom

Energy/atom

-27.40887

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.4089

eV/atom

Volume/atom

25.57

Å³

c/a Ratio

1.7941

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

78.626

GPa

G_VRH

30.133

GPa

Young's Modulus E

80.159

GPa

Poisson Ratio ν

0.330

Pugh Ratio K/G

2.609

Vickers Hardness Est.

1.775

GPa

Ductility

Brittle

Anisotropy

0.301

Lame λ

58.537

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.2454

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.141%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4871

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-48.690

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

La-rich Multi-Component

Matrix Element

La · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3010

Homogeneous Poisson ν

0.3300

Debye Temperature

220.6

Sound Velocity

2,183.4

m/s

Homogeneity

0.3300

Related Tasks

Related computation task IDs (5)

aaadmjiy aaadsxpo aaaemjsm aaaeutfy aaafcbhf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018745

Reference Citation

The crystal structure and related material properties of LaSbPd were obtained from the Materials Project database (MP-ID: mp-1018745, 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_LaSbPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62183226
_cell_length_b   4.62174040
_cell_length_c   8.29189500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00067220
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSbPd
_chemical_formula_sum   'La2 Sb2 Pd2'
_cell_volume   153.39147069
_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
  La  La0  1  0.00000000  0.00000000  0.50000000  1.0
  La  La1  1  0.00000000  0.00000000  0.00000000  1.0
  Sb  Sb2  1  0.33332542  0.66665384  0.75000000  1.0
  Sb  Sb3  1  0.66667458  0.33334616  0.25000000  1.0
  Pd  Pd4  1  0.33333315  0.66666831  0.25000000  1.0
  Pd  Pd5  1  0.66666685  0.33333169  0.75000000  1.0

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