LaSbPd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1025082 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

LaSbPd

MP-ID

mp-1025082

Elements

Sites

Density

7.9794

g/cm³

Volume

152.78

Å³

Cell a

4.6247

Cell b

4.6247

Cell c

8.2488

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

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 24)

2θ	d (Å)	I	hkl
21.55	4.1244	5.4	(0,0,0,2)
24.71	3.6028	1.9	(1,0,-1,1)
31.13	2.8733	100.0	(1,0,-1,2)
38.95	2.3123	59.0	(2,-1,-1,0)
39.76	2.2668	3.9	(1,0,-1,3)
43.90	2.0622	12.1	(0,0,0,4)
44.94	2.0170	4.5	(2,-1,-1,2)
50.68	1.8014	16.8	(2,0,-2,2)
50.68	1.8014	8.4	(2,-2,0,2)
60.12	1.5391	28.2	(2,-1,-1,4)
60.71	1.5254	2.8	(1,0,-1,5)
65.71	1.4211	22.9	(3,-1,-2,2)
70.54	1.3350	6.7	(3,0,-3,0)
70.54	1.3350	3.3	(3,-3,0,0)
71.09	1.3261	1.4	(3,-1,-2,3)
72.72	1.3003	6.9	(1,0,-1,6)
74.52	1.2733	1.0	(2,0,-2,5)
83.64	1.1562	2.1	(2,2,-4,0)
83.64	1.1562	4.3	(4,-2,-2,0)
85.72	1.1334	3.0	(2,0,-2,6)
85.72	1.1334	1.5	(2,-2,0,6)
85.99	1.1305	1.8	(1,0,-1,7)
86.93	1.1207	6.8	(3,0,-3,4)
86.93	1.1207	3.4	(3,-3,0,4)

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Energy Properties

Formation Energy/atom

-1.27132

eV/atom

Energy/atom

-27.40850

eV/atom

Energy above Hull

0.0004

eV/atom

Uncorrected Energy

-27.4085

eV/atom

Volume/atom

25.46

Å³

c/a Ratio

1.7836

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

Elastic data not available

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

0.429

Family

La-rich Multi-Component

Matrix Element

La · 0.333

Related Tasks

Related computation task IDs (5)

aaadolkv aaadulpf aaaemdwl aaaesovt aaafbjmf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025082

Reference Citation

The crystal structure and related material properties of LaSbPd were obtained from the Materials Project database (MP-ID: mp-1025082, 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_LaSbPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62465602
_cell_length_b   4.62465602
_cell_length_c   8.24875354
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999536
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSbPd
_chemical_formula_sum   'La2 Sb2 Pd2'
_cell_volume   152.78399094
_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  0.99760266  1.0
  La  La1  1  -0.00000000  0.00000000  0.49760266  1.0
  Sb  Sb2  1  0.66666700  0.33333300  0.73727710  1.0
  Sb  Sb3  1  0.33333300  0.66666700  0.23727710  1.0
  Pd  Pd4  1  0.66666700  0.33333300  0.27411924  1.0
  Pd  Pd5  1  0.33333300  0.66666700  0.77411924  1.0

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