Basic Information
Formula
LaSb2Au
MP-ID
mp-644143
Elements
3
Sites
8
Density
9.0859
g/cm³
Volume
211.78
ų
Cell a
4.4547
Å
Cell b
4.4547
Å
Cell c
10.6721
Å
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
tP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 8.29 | 10.6721 | 35.3 | (0,0,1) |
| 16.61 | 5.3361 | 7.0 | (0,0,2) |
| 21.62 | 4.1109 | 1.1 | (1,0,1) |
| 26.06 | 3.4197 | 9.2 | (1,0,2) |
| 28.33 | 3.1499 | 1.0 | (1,1,0) |
| 32.20 | 2.7798 | 7.5 | (1,0,3) |
| 33.02 | 2.7126 | 100.0 | (1,1,2) |
| 33.59 | 2.6680 | 13.9 | (0,0,4) |
| 38.16 | 2.3583 | 8.6 | (1,1,3) |
| 39.37 | 2.2889 | 3.6 | (1,0,4) |
| 40.50 | 2.2273 | 35.8 | (2,0,0) |
| 41.41 | 2.1804 | 3.6 | (2,0,1) |
| 44.06 | 2.0555 | 2.6 | (2,0,2) |
| 44.50 | 2.0359 | 9.9 | (1,1,4) |
| 47.22 | 1.9249 | 7.9 | (1,0,5) |
| 48.79 | 1.8664 | 3.3 | (2,1,2) |
| 51.37 | 1.7787 | 2.5 | (0,0,6) |
| 52.66 | 1.7382 | 3.7 | (2,1,3) |
| 53.60 | 1.7098 | 14.8 | (2,0,4) |
| 57.76 | 1.5963 | 2.3 | (2,1,4) |
| 58.61 | 1.5750 | 12.0 | (2,2,0) |
| 59.31 | 1.5581 | 1.3 | (2,2,1) |
| 59.70 | 1.5488 | 7.6 | (1,1,6) |
| 63.92 | 1.4564 | 6.3 | (2,1,5) |
Energy Properties
Formation Energy/atom
-0.77607
eV/atom
Energy/atom
-4.89305
eV/atom
Energy above Hull
0.0254
eV/atom
Uncorrected Energy
-33.8054
eV/atom
Volume/atom
26.47
ų
c/a Ratio
2.3957
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sb · 0.500
Element Family
PostTransition-Noble
Solute Fraction
0.500
Interstitial Fraction
0.000
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
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-644143
Reference Citation
The crystal structure and related material properties of LaSb2Au were obtained from the Materials Project database (MP-ID: mp-644143, 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 4.45468812
_cell_length_b 4.45468812
_cell_length_c 10.67211452
_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 211.78006851
_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 0.25570820 1.0
La La1 1 0.50000000 0.00000000 0.74429180 1.0
Sb Sb2 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb4 1 0.00000000 0.50000000 0.83345536 1.0
Sb Sb5 1 0.50000000 -0.00000000 0.16654464 1.0
Au Au6 1 0.00000000 0.00000000 -0.00000000 1.0
Au Au7 1 0.50000000 0.50000000 -0.00000000 1.0
