Basic Information
Formula
Th10CuPb7
MP-ID
mp-3296022
Elements
3
Sites
18
Density
11.7035
g/cm³
Volume
544.03
ų
Cell a
9.7288
Å
Cell b
9.7288
Å
Cell c
6.6371
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-31m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 22.66 | 3.9235 | 1.4 | (2,-1,-1,1) |
| 25.04 | 3.5567 | 1.5 | (2,0,-2,1) |
| 26.87 | 3.3185 | 9.8 | (0,0,0,2) |
| 28.02 | 3.1845 | 8.0 | (3,-1,-2,0) |
| 28.92 | 3.0877 | 2.7 | (1,0,-1,2) |
| 31.15 | 2.8711 | 66.3 | (3,-1,-2,1) |
| 31.86 | 2.8085 | 81.6 | (3,0,-3,0) |
| 32.67 | 2.7414 | 100.0 | (2,-1,-1,2) |
| 39.46 | 2.2837 | 1.3 | (4,-2,-2,1) |
| 40.95 | 2.2042 | 2.5 | (4,-3,-1,1) |
| 40.95 | 2.2042 | 12.3 | (4,-1,-3,1) |
| 42.15 | 2.1438 | 1.4 | (3,0,-3,2) |
| 42.94 | 2.1063 | 1.4 | (4,0,-4,0) |
| 46.28 | 1.9617 | 29.0 | (4,-2,-2,2) |
| 49.09 | 1.8558 | 4.8 | (5,-2,-3,1) |
| 49.09 | 1.8558 | 9.5 | (3,2,-5,1) |
| 49.58 | 1.8386 | 2.7 | (5,-1,-4,0) |
| 49.58 | 1.8386 | 2.7 | (4,1,-5,0) |
| 50.21 | 1.8169 | 11.0 | (3,-1,-2,3) |
| 50.21 | 1.8169 | 5.5 | (2,1,-3,3) |
| 51.38 | 1.7784 | 1.9 | (4,-4,0,2) |
| 51.38 | 1.7784 | 3.7 | (4,0,-4,2) |
| 54.45 | 1.6851 | 1.9 | (5,0,-5,0) |
| 54.98 | 1.6702 | 1.1 | (5,-2,-3,2) |
Energy Properties
Formation Energy/atom
-0.45931
eV/atom
Energy/atom
-63.77016
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-63.7702
eV/atom
Volume/atom
30.22
ų
c/a Ratio
0.6822
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0087
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Th · 0.556
Element Family
Actinide
Solute Fraction
0.444
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8544
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.1036
J/mol·K
Ω Parameter
20.3307
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
6.672%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4943
smaller = more stable mixing
VEC
3.278
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.519
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7777
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296022
Reference Citation
The crystal structure and related material properties of Th10CuPb7 were obtained from the Materials Project database (MP-ID: mp-3296022, 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_Th10CuPb7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.72876890
_cell_length_b 9.72876855
_cell_length_c 6.63708831
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000461
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th10CuPb7
_chemical_formula_sum 'Th10 Cu1 Pb7'
_cell_volume 544.03140001
_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
Th Th0 1 0.66666700 0.33333300 0.50000000 1.0
Th Th1 1 0.33333300 0.66666700 0.50000000 1.0
Th Th2 1 0.33333300 0.66666700 0.00000000 1.0
Th Th3 1 0.66666700 0.33333300 0.00000000 1.0
Th Th4 1 0.73276131 0.73276131 0.26769913 1.0
Th Th5 1 0.26723869 1.00000000 0.26769913 1.0
Th Th6 1 1.00000000 0.26723869 0.26769913 1.0
Th Th7 1 0.26723869 0.26723869 0.73230087 1.0
Th Th8 1 0.73276131 0.00000000 0.73230087 1.0
Th Th9 1 0.00000000 0.73276131 0.73230087 1.0
Cu Cu10 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb11 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb12 1 0.38152616 0.38152616 0.24340493 1.0
Pb Pb13 1 0.61847384 1.00000000 0.24340493 1.0
Pb Pb14 1 1.00000000 0.61847384 0.24340493 1.0
Pb Pb15 1 0.61847384 0.61847384 0.75659507 1.0
Pb Pb16 1 0.38152616 0.00000000 0.75659507 1.0
Pb Pb17 1 0.00000000 0.38152616 0.75659507 1.0
