LaTh(Zn2Pt)4
High-Entropy Materials HEAMP-ID: mp-3296575 · Space group: Cmmm (#65)
Basic Information
Formula
LaTh(Zn2Pt)4
MP-ID
mp-3296575
Elements
4
Sites
14
Density
11.3386
g/cm³
Volume
245.24
ų
Cell a
7.6427
Å
Cell b
7.6427
Å
Cell c
4.1985
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.36
°
Space Group
Cmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 11.58 | 7.6426 | 14.6 | (1,0,0) |
| 16.35 | 5.4211 | 2.5 | (1,-1,0) |
| 16.45 | 5.3873 | 3.9 | (1,1,0) |
| 21.16 | 4.1985 | 1.1 | (0,0,1) |
| 23.28 | 3.8213 | 23.2 | (2,0,0) |
| 24.19 | 3.6798 | 7.5 | (1,0,1) |
| 26.00 | 3.4265 | 18.1 | (2,-1,0) |
| 26.14 | 3.4094 | 5.8 | (2,1,0) |
| 26.86 | 3.3194 | 28.3 | (1,-1,1) |
| 26.92 | 3.3116 | 53.1 | (1,1,1) |
| 33.05 | 2.7106 | 49.3 | (2,-2,0) |
| 33.26 | 2.6937 | 38.5 | (2,2,0) |
| 33.76 | 2.6546 | 67.7 | (2,-1,1) |
| 33.87 | 2.6467 | 95.9 | (2,1,1) |
| 37.13 | 2.4214 | 25.1 | (3,-1,0) |
| 37.28 | 2.4123 | 15.7 | (3,1,0) |
| 39.58 | 2.2772 | 15.9 | (2,-2,1) |
| 39.76 | 2.2672 | 36.3 | (2,2,1) |
| 41.46 | 2.1780 | 38.4 | (3,0,1) |
| 42.78 | 2.1136 | 2.1 | (3,2,0) |
| 43.09 | 2.0993 | 72.1 | (0,0,2) |
| 43.13 | 2.0975 | 100.0 | (3,-1,1) |
| 43.26 | 2.0916 | 56.1 | (3,1,1) |
| 44.77 | 2.0243 | 1.2 | (1,0,2) |
Energy Properties
Formation Energy/atom
-0.73530
eV/atom
Energy/atom
-27.91071
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-27.9107
eV/atom
Volume/atom
17.52
ų
c/a Ratio
0.5494
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0007
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.571
Element Family
3d-TM
Solute Fraction
0.429
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0547
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7689
J/mol·K
Ω Parameter
0.4481
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.922%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3611
smaller = more stable mixing
VEC
10.071
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-23.782
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7608
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296575
Reference Citation
The crystal structure and related material properties of LaTh(Zn2Pt)4 were obtained from the Materials Project database (MP-ID: mp-3296575, 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_LaTh(Zn2Pt)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64273779
_cell_length_b 7.64273779
_cell_length_c 4.19854205
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.35828018
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTh(Zn2Pt)4
_chemical_formula_sum 'La1 Th1 Zn8 Pt4'
_cell_volume 245.23809627
_cell_formula_units_Z 1
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 0.00000000 1.0
Th Th1 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn2 1 0.34913365 0.09124362 0.50000000 1.0
Zn Zn3 1 0.65086635 0.90875638 0.50000000 1.0
Zn Zn4 1 0.85241760 0.40778130 0.00000000 1.0
Zn Zn5 1 0.14758240 0.59221870 0.00000000 1.0
Zn Zn6 1 0.09124362 0.34913365 0.50000000 1.0
Zn Zn7 1 0.90875638 0.65086635 0.50000000 1.0
Zn Zn8 1 0.40778130 0.85241760 0.00000000 1.0
Zn Zn9 1 0.59221870 0.14758240 0.00000000 1.0
Pt Pt10 1 0.77688890 0.22311110 0.50000000 1.0
Pt Pt11 1 0.22311110 0.77688890 0.50000000 1.0
Pt Pt12 1 0.29031825 0.29031825 0.00000000 1.0
Pt Pt13 1 0.70968175 0.70968175 0.00000000 1.0
