LaSb2Au

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-675224 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

LaSb2Au

MP-ID

mp-675224

Elements

Sites

Density

8.8658

g/cm³

Volume

217.04

Å³

Cell a

5.7750

Cell b

5.7750

Cell c

6.5077

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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 20)

2θ	d (Å)	I	hkl
13.61	6.5077	3.8	(0,0,1)
21.76	4.0836	1.8	(1,1,0)
25.76	3.4590	4.0	(1,1,1)
30.97	2.8875	73.1	(2,0,0)
31.56	2.8348	2.1	(1,0,2)
33.97	2.6394	2.0	(2,0,1)
35.27	2.5448	100.0	(1,1,2)
41.83	2.1597	1.0	(2,0,2)
44.37	2.0418	27.2	(2,2,0)
44.80	2.0229	1.6	(2,1,2)
52.01	1.7583	1.3	(3,1,1)
56.57	1.6269	5.8	(0,0,4)
57.90	1.5925	47.6	(3,1,2)
58.98	1.5660	1.3	(1,0,4)
64.55	1.4438	8.9	(4,0,0)
65.90	1.4174	14.5	(2,0,4)
68.12	1.3766	1.6	(2,1,4)
73.31	1.2913	12.2	(4,2,0)
74.59	1.2724	10.2	(2,2,4)
75.75	1.2557	10.8	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.51295

eV/atom

Energy/atom

-4.62992

eV/atom

Energy above Hull

0.2886

eV/atom

Uncorrected Energy

-4.6299

eV/atom

Volume/atom

27.13

Å³

c/a Ratio

1.1269

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0050

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sb · 0.500

Element Family

PostTransition-Noble

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

0.2482

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.863%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5219

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-37.773

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.316

Family

Sb-rich Multi-Component

Matrix Element

Sb · 0.500

Related Tasks

Related computation task IDs (5)

aaadoibk aaadummj aaaeakvm aaaeqhvh aaafbgze

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-675224

Reference Citation

The crystal structure and related material properties of LaSb2Au were obtained from the Materials Project database (MP-ID: mp-675224, 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_LaSb2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77501800
_cell_length_b   5.77501800
_cell_length_c   6.50769800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSb2Au
_chemical_formula_sum   'La2 Sb4 Au2'
_cell_volume   217.03714856
_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  0.50000000  0.27085700  1.0
  La  La1  1  0.50000000  0.00000000  0.72914300  1.0
  Sb  Sb2  1  0.00000000  0.50000000  0.77321300  1.0
  Sb  Sb3  1  0.00000000  0.00000000  0.50000000  1.0
  Sb  Sb4  1  0.50000000  0.00000000  0.22678700  1.0
  Sb  Sb5  1  0.50000000  0.50000000  0.50000000  1.0
  Au  Au6  1  0.00000000  0.00000000  0.00000000  1.0
  Au  Au7  1  0.50000000  0.50000000  0.00000000  1.0

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