ThCoP3Ru4
高熵材料 HEAMP-ID: mp-3293787 · Space group: Pnma (#62)
Basic Information
Formula
ThCoP3Ru4
MP-ID
mp-3293787
Elements
4
Sites
36
Density
10.1989
g/cm³
Volume
513.31
ų
Cell a
3.8840
Å
Cell b
10.7321
Å
Cell c
12.3143
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 10.94 | 8.0907 | 2.4 | (0,1,1) |
| 14.39 | 6.1572 | 4.1 | (0,0,2) |
| 18.03 | 4.9193 | 3.0 | (0,2,1) |
| 21.97 | 4.0453 | 1.8 | (0,2,2) |
| 23.20 | 3.8339 | 1.7 | (0,1,3) |
| 24.37 | 3.6522 | 3.1 | (1,1,0) |
| 25.44 | 3.5015 | 12.2 | (1,1,1) |
| 27.15 | 3.2850 | 9.9 | (1,0,2) |
| 27.36 | 3.2603 | 1.6 | (0,2,3) |
| 28.41 | 3.1412 | 2.1 | (1,1,2) |
| 28.86 | 3.0932 | 18.2 | (0,3,2) |
| 29.00 | 3.0786 | 7.4 | (0,0,4) |
| 29.30 | 3.0484 | 3.0 | (1,2,1) |
| 30.20 | 2.9592 | 2.4 | (0,1,4) |
| 32.82 | 2.7285 | 4.2 | (1,1,3) |
| 33.40 | 2.6830 | 2.2 | (0,4,0) |
| 34.07 | 2.6313 | 11.7 | (1,3,0) |
| 34.20 | 2.6215 | 9.5 | (0,4,1) |
| 35.96 | 2.4971 | 16.3 | (1,2,3) |
| 36.53 | 2.4596 | 2.4 | (0,4,2) |
| 37.16 | 2.4196 | 100.0 | (1,3,2) |
| 37.27 | 2.4126 | 52.8 | (1,0,4) |
| 37.47 | 2.4005 | 7.5 | (0,1,5) |
| 38.24 | 2.3539 | 8.7 | (1,1,4) |
Energy Properties
Formation Energy/atom
-0.85826
eV/atom
Energy/atom
-24.79313
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-24.7931
eV/atom
Volume/atom
14.26
ų
c/a Ratio
3.1705
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0434
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000080
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ru · 0.444
Element Family
4d-TM
Solute Fraction
0.556
Interstitial Fraction
0.333
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2149
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.1006
J/mol·K
Ω Parameter
1.5229
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.770%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2866
smaller = more stable mixing
VEC
6.444
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
11.248
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8764
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293787
Reference Citation
The crystal structure and related material properties of ThCoP3Ru4 were obtained from the Materials Project database (MP-ID: mp-3293787, 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_ThCoP3Ru4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88402464
_cell_length_b 10.73209531
_cell_length_c 12.31430530
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThCoP3Ru4
_chemical_formula_sum 'Th4 Co4 P12 Ru16'
_cell_volume 513.30608649
_cell_formula_units_Z 4
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 0.58418262 0.70514107 1.0
Th Th1 1 0.25000000 0.91581738 0.20514107 1.0
Th Th2 1 0.75000000 0.41581738 0.29485893 1.0
Th Th3 1 0.75000000 0.08418262 0.79485893 1.0
Co Co4 1 0.25000000 0.46426962 0.93743536 1.0
Co Co5 1 0.25000000 0.03573038 0.43743536 1.0
Co Co6 1 0.75000000 0.53573038 0.06256464 1.0
Co Co7 1 0.75000000 0.96426962 0.56256464 1.0
P P8 1 0.25000000 0.42286261 0.10639413 1.0
P P9 1 0.25000000 0.07713739 0.60639413 1.0
P P10 1 0.75000000 0.57713739 0.89360587 1.0
P P11 1 0.75000000 0.92286261 0.39360587 1.0
P P12 1 0.25000000 0.27822748 0.86947037 1.0
P P13 1 0.25000000 0.22177252 0.36947037 1.0
P P14 1 0.75000000 0.72177252 0.13052963 1.0
P P15 1 0.75000000 0.77822748 0.63052963 1.0
P P16 1 0.25000000 0.60445004 0.39400978 1.0
P P17 1 0.25000000 0.89554996 0.89400978 1.0
P P18 1 0.75000000 0.39554996 0.60599022 1.0
P P19 1 0.75000000 0.10445004 0.10599022 1.0
Ru Ru20 1 0.25000000 0.70702531 0.98626585 1.0
Ru Ru21 1 0.25000000 0.79297469 0.48626585 1.0
Ru Ru22 1 0.75000000 0.29297469 0.01373415 1.0
Ru Ru23 1 0.75000000 0.20702531 0.51373415 1.0
Ru Ru24 1 0.25000000 0.40265254 0.48537624 1.0
Ru Ru25 1 0.25000000 0.09734746 0.98537624 1.0
Ru Ru26 1 0.75000000 0.59734746 0.51462376 1.0
Ru Ru27 1 0.75000000 0.90265254 0.01462376 1.0
Ru Ru28 1 0.25000000 0.22767057 0.17642986 1.0
Ru Ru29 1 0.25000000 0.27232943 0.67642986 1.0
Ru Ru30 1 0.75000000 0.77232943 0.82357014 1.0
Ru Ru31 1 0.75000000 0.72767057 0.32357014 1.0
Ru Ru32 1 0.25000000 0.88924519 0.69797773 1.0
Ru Ru33 1 0.25000000 0.61075481 0.19797773 1.0
Ru Ru34 1 0.75000000 0.11075481 0.30202227 1.0
Ru Ru35 1 0.75000000 0.38924519 0.80202227 1.0
