Th2Zn3Cu8Au
High-Entropy Materials HEAMP-ID: mp-3295080 · Space group: P2_1/m (#11)
Basic Information
Formula
Th2Zn3Cu8Au
MP-ID
mp-3295080
Elements
4
Sites
28
Density
10.5576
g/cm³
Volume
429.59
ų
Cell a
5.0654
Å
Cell b
8.1710
Å
Cell c
10.3793
Å
α Angle
90.25
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 8.52 | 10.3792 | 13.4 | (0,0,1) |
| 10.83 | 8.1709 | 10.1 | (0,1,0) |
| 13.76 | 6.4337 | 9.3 | (0,1,-1) |
| 13.82 | 6.4068 | 2.1 | (0,1,1) |
| 17.09 | 5.1896 | 6.1 | (0,0,2) |
| 19.50 | 4.5522 | 15.0 | (1,0,1) |
| 20.23 | 4.3893 | 3.4 | (0,1,-2) |
| 20.31 | 4.3722 | 2.5 | (0,1,2) |
| 20.63 | 4.3052 | 5.8 | (1,1,0) |
| 21.75 | 4.0854 | 17.5 | (0,2,0) |
| 22.34 | 3.9799 | 27.7 | (1,1,-1) |
| 22.37 | 3.9735 | 5.4 | (1,1,1) |
| 24.56 | 3.6249 | 5.4 | (1,0,2) |
| 25.75 | 3.4598 | 1.2 | (0,0,3) |
| 26.88 | 3.3172 | 5.2 | (1,1,-2) |
| 27.73 | 3.2168 | 3.8 | (0,2,-2) |
| 27.85 | 3.2034 | 26.5 | (0,2,2) |
| 28.05 | 3.1810 | 2.7 | (0,1,3) |
| 28.06 | 3.1800 | 1.4 | (1,2,0) |
| 29.35 | 3.0434 | 16.6 | (1,2,-1) |
| 29.40 | 3.0377 | 3.0 | (1,2,1) |
| 31.31 | 2.8569 | 69.1 | (1,0,3) |
| 32.88 | 2.7236 | 2.7 | (0,3,0) |
| 32.99 | 2.7155 | 1.1 | (1,2,-2) |
Energy Properties
Formation Energy/atom
-0.26675
eV/atom
Energy/atom
-22.48401
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.4840
eV/atom
Volume/atom
15.34
ų
c/a Ratio
2.0491
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0206
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000050
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 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
1.1164
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.2815
J/mol·K
Ω Parameter
1.9560
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.877%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2921
smaller = more stable mixing
VEC
9.929
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.273
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8053
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295080
Reference Citation
The crystal structure and related material properties of Th2Zn3Cu8Au were obtained from the Materials Project database (MP-ID: mp-3295080, 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_Th2Zn3Cu8Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06539478
_cell_length_b 8.17095174
_cell_length_c 10.37933556
_cell_angle_alpha 90.24684809
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2Zn3Cu8Au
_chemical_formula_sum 'Th4 Zn6 Cu16 Au2'
_cell_volume 429.58733222
_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
Th Th0 1 0.25000000 0.26326998 0.55648982 1.0
Th Th1 1 0.75000000 0.73673002 0.44351018 1.0
Th Th2 1 0.25000000 0.75766841 0.93454948 1.0
Th Th3 1 0.75000000 0.24233159 0.06545052 1.0
Zn Zn4 1 0.75000000 0.85591347 0.13899191 1.0
Zn Zn5 1 0.25000000 0.14408653 0.86100809 1.0
Zn Zn6 1 0.75000000 0.68478727 0.75109833 1.0
Zn Zn7 1 0.25000000 0.31521273 0.24890167 1.0
Zn Zn8 1 0.75000000 0.18089556 0.75244190 1.0
Zn Zn9 1 0.25000000 0.81910444 0.24755810 1.0
Cu Cu10 1 0.50412295 0.56833646 0.18566250 1.0
Cu Cu11 1 0.00412295 0.43166354 0.81433750 1.0
Cu Cu12 1 0.99440211 0.06034763 0.30844273 1.0
Cu Cu13 1 0.49440211 0.93965237 0.69155727 1.0
Cu Cu14 1 0.75000000 0.93731072 0.90370088 1.0
Cu Cu15 1 0.25000000 0.06268928 0.09629912 1.0
Cu Cu16 1 0.75000000 0.43806940 0.60972715 1.0
Cu Cu17 1 0.25000000 0.56193060 0.39027285 1.0
Cu Cu18 1 0.75000000 0.59571151 0.98512568 1.0
Cu Cu19 1 0.25000000 0.40428849 0.01487432 1.0
Cu Cu20 1 0.75000000 0.08861352 0.51392541 1.0
Cu Cu21 1 0.25000000 0.91138648 0.48607459 1.0
Cu Cu22 1 0.50559789 0.06034763 0.30844273 1.0
Cu Cu23 1 0.00559789 0.93965237 0.69155727 1.0
Cu Cu24 1 0.99587705 0.56833646 0.18566250 1.0
Cu Cu25 1 0.49587705 0.43166354 0.81433750 1.0
Au Au26 1 0.75000000 0.36161364 0.36263239 1.0
Au Au27 1 0.25000000 0.63838636 0.63736761 1.0
