La7ZnAu2
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3292198 · Space group: P4/mbm (#127)
Basic Information
Formula
La7ZnAu2
MP-ID
mp-3292198
Elements
3
Sites
20
Density
7.4548
g/cm³
Volume
637.80
ų
Cell a
3.9341
Å
Cell b
12.7327
Å
Cell c
12.7327
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mbm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
Yes
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 |
|---|---|---|---|
| 9.82 | 9.0034 | 8.8 | (0,1,1) |
| 15.56 | 5.6942 | 21.5 | (0,2,1) |
| 22.08 | 4.0264 | 1.5 | (0,3,1) |
| 24.70 | 3.6050 | 7.7 | (1,1,1) |
| 26.64 | 3.3467 | 12.5 | (1,2,0) |
| 28.03 | 3.1832 | 1.1 | (0,4,0) |
| 28.91 | 3.0881 | 37.5 | (0,4,1) |
| 29.77 | 3.0011 | 39.5 | (0,3,3) |
| 30.17 | 2.9623 | 16.1 | (1,2,2) |
| 31.42 | 2.8471 | 6.6 | (0,4,2) |
| 31.80 | 2.8139 | 100.0 | (1,3,1) |
| 34.12 | 2.6280 | 47.7 | (1,3,2) |
| 35.97 | 2.4971 | 3.7 | (0,5,1) |
| 36.30 | 2.4746 | 24.7 | (1,4,0) |
| 37.01 | 2.4291 | 2.7 | (1,4,1) |
| 38.06 | 2.3644 | 11.5 | (0,5,2) |
| 40.06 | 2.2509 | 10.2 | (0,4,4) |
| 41.35 | 2.1836 | 1.1 | (0,5,3) |
| 42.28 | 2.1378 | 4.3 | (1,4,3) |
| 42.60 | 2.1221 | 7.1 | (0,6,0) |
| 43.22 | 2.0932 | 3.0 | (0,6,1) |
| 45.03 | 2.0132 | 2.6 | (0,6,2) |
| 46.15 | 1.9671 | 18.1 | (2,0,0) |
| 46.48 | 1.9537 | 3.5 | (1,4,4) |
Energy Properties
Formation Energy/atom
-0.47379
eV/atom
Energy/atom
-32.30318
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-32.3032
eV/atom
Volume/atom
31.89
ų
c/a Ratio
3.2365
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.7381
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.001160
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
La · 0.700
Element Family
Lanthanide
Solute Fraction
0.300
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8018
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.6663
J/mol·K
Ω Parameter
0.1988
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.008%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5721
smaller = more stable mixing
VEC
5.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-39.285
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7298
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.659
Family
La-rich Multi-Component
Matrix Element
La · 0.700
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292198
Reference Citation
The crystal structure and related material properties of La7ZnAu2 were obtained from the Materials Project database (MP-ID: mp-3292198, 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_La7ZnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93410799
_cell_length_b 12.73270797
_cell_length_c 12.73270797
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La7ZnAu2
_chemical_formula_sum 'La14 Zn2 Au4'
_cell_volume 637.80487425
_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 0.50000000 0.00000000 0.50000000 1.0
La La1 1 0.50000000 0.50000000 0.00000000 1.0
La La2 1 0.00000000 0.31859245 0.81859245 1.0
La La3 1 0.00000000 0.68140755 0.18140755 1.0
La La4 1 0.00000000 0.18140755 0.31859245 1.0
La La5 1 0.00000000 0.81859245 0.68140755 1.0
La La6 1 0.50000000 0.55417436 0.69292975 1.0
La La7 1 0.50000000 0.44582564 0.30707025 1.0
La La8 1 0.50000000 0.94582564 0.19292975 1.0
La La9 1 0.50000000 0.05417436 0.80707025 1.0
La La10 1 0.50000000 0.69292975 0.44582564 1.0
La La11 1 0.50000000 0.30707025 0.55417436 1.0
La La12 1 0.50000000 0.19292975 0.05417436 1.0
La La13 1 0.50000000 0.80707025 0.94582564 1.0
Zn Zn14 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn15 1 0.00000000 0.00000000 0.00000000 1.0
Au Au16 1 0.00000000 0.13143460 0.63143460 1.0
Au Au17 1 0.00000000 0.86856540 0.36856540 1.0
Au Au18 1 0.00000000 0.36856540 0.13143460 1.0
Au Au19 1 0.00000000 0.63143460 0.86856540 1.0
