Th3PtSe2
High-Entropy Materials HEAMP-ID: mp-3249537 · Space group: Immm (#71)
Basic Information
Formula
Th3PtSe2
MP-ID
mp-3249537
Elements
3
Sites
6
Density
10.7454
g/cm³
Volume
162.12
ų
Cell a
7.4633
Å
Cell b
7.4633
Å
Cell c
7.4633
Å
α Angle
147.79
°
β Angle
132.47
°
γ Angle
58.58
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 13.60 | 6.5091 | 10.4 | (1,1,-1) |
| 16.23 | 5.4607 | 10.7 | (0,1,-1) |
| 22.53 | 3.9458 | 1.9 | (1,0,-1) |
| 25.31 | 3.5193 | 17.7 | (1,2,-2) |
| 26.13 | 3.4107 | 17.5 | (1,-1,0) |
| 29.70 | 3.0078 | 67.1 | (1,-1,1) |
| 29.83 | 2.9956 | 64.9 | (2,1,-2) |
| 29.83 | 2.9956 | 64.9 | (1,2,-1) |
| 32.80 | 2.7304 | 2.7 | (0,2,-2) |
| 37.60 | 2.3920 | 1.1 | (2,-1,0) |
| 38.22 | 2.3546 | 7.0 | (2,2,-3) |
| 40.95 | 2.2041 | 1.7 | (3,2,-3) |
| 40.95 | 2.2041 | 1.7 | (2,3,-2) |
| 41.63 | 2.1697 | 24.9 | (3,3,-3) |
| 42.60 | 2.1225 | 100.0 | (1,2,-3) |
| 43.72 | 2.0703 | 23.8 | (1,-1,-1) |
| 49.81 | 1.8307 | 2.5 | (3,3,-4) |
| 49.81 | 1.8307 | 2.5 | (2,4,-3) |
| 50.12 | 1.8202 | 3.0 | (0,3,-3) |
| 50.58 | 1.8047 | 3.2 | (2,-2,1) |
| 51.19 | 1.7844 | 4.3 | (3,0,-2) |
| 51.19 | 1.7844 | 1.4 | (1,2,0) |
| 51.40 | 1.7778 | 3.7 | (2,3,-4) |
| 51.43 | 1.7768 | 2.6 | (3,4,-4) |
Energy Properties
Formation Energy/atom
-1.63439
eV/atom
Energy/atom
-51.72383
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-51.7238
eV/atom
Volume/atom
27.02
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
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
Th · 0.500
Element Family
Actinide
Solute Fraction
0.500
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0114
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4088
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.539%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5869
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3249537
Reference Citation
The crystal structure and related material properties of Th3PtSe2 were obtained from the Materials Project database (MP-ID: mp-3249537, 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_Th3PtSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46332226
_cell_length_b 7.46332170
_cell_length_c 7.46332238
_cell_angle_alpha 147.79074764
_cell_angle_beta 132.46781338
_cell_angle_gamma 58.58164888
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th3PtSe2
_chemical_formula_sum 'Th3 Pt1 Se2'
_cell_volume 162.12498566
_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 0.00000000 0.00000000 0.00000000 1.0
Th Th1 1 0.65485528 0.65485528 1.00000000 1.0
Th Th2 1 0.34514472 0.34514472 0.00000000 1.0
Pt Pt3 1 0.50000000 0.00000000 0.50000000 1.0
Se Se4 1 0.17060494 0.67060494 0.50000000 1.0
Se Se5 1 0.82939506 0.32939506 0.50000000 1.0
