Th5V3(P3Ir4)4
High-Entropy Materials HEAMP-ID: mp-3294561 · Space group: P-62m (#189)
Basic Information
Formula
Th5V3(P3Ir4)4
MP-ID
mp-3294561
Elements
4
Sites
36
Density
14.0244
g/cm³
Volume
563.62
ų
Cell a
12.7268
Å
Cell b
12.7268
Å
Cell c
4.0181
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
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 |
|---|---|---|---|
| 16.08 | 5.5109 | 5.5 | (2,0,-2,0) |
| 21.33 | 4.1658 | 2.2 | (3,-1,-2,0) |
| 22.12 | 4.0181 | 1.1 | (0,0,0,1) |
| 26.23 | 3.3975 | 6.2 | (2,-1,-1,1) |
| 27.47 | 3.2467 | 3.5 | (2,0,-2,1) |
| 28.04 | 3.1817 | 20.2 | (4,-2,-2,0) |
| 29.21 | 3.0569 | 3.3 | (4,-1,-3,0) |
| 30.92 | 2.8920 | 11.7 | (3,-1,-2,1) |
| 33.04 | 2.7114 | 1.4 | (3,-3,0,1) |
| 35.50 | 2.5286 | 4.6 | (5,-2,-3,0) |
| 36.01 | 2.4944 | 100.0 | (4,-2,-2,1) |
| 36.95 | 2.4329 | 9.0 | (4,-1,-3,1) |
| 37.39 | 2.4051 | 3.8 | (5,-1,-4,0) |
| 37.39 | 2.4051 | 7.6 | (5,-4,-1,0) |
| 39.66 | 2.2724 | 3.3 | (4,0,-4,1) |
| 40.94 | 2.2044 | 2.6 | (5,0,-5,0) |
| 40.94 | 2.2044 | 1.3 | (0,5,-5,0) |
| 42.62 | 2.1211 | 3.4 | (6,-3,-3,0) |
| 43.45 | 2.0829 | 3.0 | (6,-2,-4,0) |
| 43.87 | 2.0637 | 3.6 | (5,-1,-4,1) |
| 45.13 | 2.0090 | 19.5 | (0,0,0,2) |
| 45.84 | 1.9796 | 2.5 | (6,-1,-5,0) |
| 45.84 | 1.9796 | 2.5 | (5,-6,1,0) |
| 47.02 | 1.9326 | 6.3 | (5,0,-5,1) |
Energy Properties
Formation Energy/atom
-1.03248
eV/atom
Energy/atom
-38.68302
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-38.6830
eV/atom
Volume/atom
15.66
ų
c/a Ratio
0.3157
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0419
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000070
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ir · 0.444
Element Family
5d-TM
Solute Fraction
0.556
Interstitial Fraction
0.333
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2079
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0422
J/mol·K
Ω Parameter
4.2648
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.560%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3297
smaller = more stable mixing
VEC
6.361
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
4.236
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8713
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294561
Reference Citation
The crystal structure and related material properties of Th5V3(P3Ir4)4 were obtained from the Materials Project database (MP-ID: mp-3294561, 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_Th5V3(P3Ir4)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.72683065
_cell_length_b 12.72682998
_cell_length_c 4.01807026
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999920
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th5V3(P3Ir4)4
_chemical_formula_sum 'Th5 V3 P12 Ir16'
_cell_volume 563.62295126
_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 0.33333300 0.66666700 0.50000000 1.0
Th Th1 1 0.66666700 0.33333300 0.50000000 1.0
Th Th2 1 1.00000000 0.81122871 0.00000000 1.0
Th Th3 1 0.18877129 0.18877129 0.00000000 1.0
Th Th4 1 0.81122871 0.00000000 0.00000000 1.0
V V5 1 0.00000000 0.45098176 0.50000000 1.0
V V6 1 0.54901824 0.54901824 0.50000000 1.0
V V7 1 0.45098176 1.00000000 0.50000000 1.0
P P8 1 1.00000000 0.62845890 0.50000000 1.0
P P9 1 0.37154110 0.37154110 0.50000000 1.0
P P10 1 0.62845890 0.00000000 0.50000000 1.0
P P11 1 0.51939217 0.68292470 0.00000000 1.0
P P12 1 0.31707530 0.83646647 0.00000000 1.0
P P13 1 0.16353353 0.48060783 0.00000000 1.0
P P14 1 0.48060783 0.16353353 0.00000000 1.0
P P15 1 0.68292470 0.51939217 0.00000000 1.0
P P16 1 0.83646647 0.31707530 0.00000000 1.0
P P17 1 0.00000000 0.17860228 0.50000000 1.0
P P18 1 0.82139772 0.82139772 0.50000000 1.0
P P19 1 0.17860228 1.00000000 0.50000000 1.0
Ir Ir20 1 0.50974656 0.86799305 0.00000000 1.0
Ir Ir21 1 0.13200695 0.64175451 0.00000000 1.0
Ir Ir22 1 0.35824549 0.49025344 0.00000000 1.0
Ir Ir23 1 0.49025344 0.35824549 0.00000000 1.0
Ir Ir24 1 0.86799305 0.50974656 0.00000000 1.0
Ir Ir25 1 0.64175451 0.13200695 0.00000000 1.0
Ir Ir26 1 0.00000000 0.28654702 0.00000000 1.0
Ir Ir27 1 0.71345298 0.71345298 0.00000000 1.0
Ir Ir28 1 0.28654702 1.00000000 0.00000000 1.0
Ir Ir29 1 0.62422948 0.80224470 0.50000000 1.0
Ir Ir30 1 0.19775530 0.82198579 0.50000000 1.0
Ir Ir31 1 0.17801421 0.37577052 0.50000000 1.0
Ir Ir32 1 0.37577052 0.17801421 0.50000000 1.0
Ir Ir33 1 0.80224470 0.62422948 0.50000000 1.0
Ir Ir34 1 0.82198579 0.19775530 0.50000000 1.0
Ir Ir35 1 0.00000000 0.00000000 0.50000000 1.0
