Tm5P12Ru9Rh10
高熵材料 HEAMP-ID: mp-3293139 · Space group: P-62m (#189)
Basic Information
Formula
Tm5P12Ru9Rh10
MP-ID
mp-3293139
Elements
4
Sites
36
Density
9.9594
g/cm³
Volume
526.04
ų
Cell a
12.4868
Å
Cell b
12.4868
Å
Cell c
3.8958
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 |
|---|---|---|---|
| 24.28 | 3.6652 | 2.9 | (1,0,-1,1) |
| 26.98 | 3.3051 | 5.2 | (2,-1,-1,1) |
| 28.59 | 3.1217 | 16.6 | (4,-2,-2,0) |
| 29.79 | 2.9992 | 1.8 | (4,-1,-3,0) |
| 31.73 | 2.8200 | 4.9 | (3,-1,-2,1) |
| 33.88 | 2.6458 | 4.7 | (3,0,-3,1) |
| 36.21 | 2.4809 | 5.5 | (5,-2,-3,0) |
| 36.90 | 2.4361 | 100.0 | (4,-2,-2,1) |
| 37.86 | 2.3765 | 21.4 | (4,-1,-3,1) |
| 38.14 | 2.3598 | 7.7 | (5,-1,-4,0) |
| 38.14 | 2.3598 | 3.9 | (4,1,-5,0) |
| 40.62 | 2.2211 | 1.9 | (4,0,-4,1) |
| 41.76 | 2.1628 | 3.4 | (5,-5,0,0) |
| 41.76 | 2.1628 | 1.7 | (5,0,-5,0) |
| 43.48 | 2.0811 | 3.9 | (6,-3,-3,0) |
| 44.32 | 2.0436 | 2.6 | (6,-2,-4,0) |
| 44.91 | 2.0184 | 4.6 | (5,-1,-4,1) |
| 46.63 | 1.9479 | 20.9 | (0,0,0,2) |
| 46.77 | 1.9422 | 7.3 | (6,-1,-5,0) |
| 48.12 | 1.8909 | 4.7 | (5,0,-5,1) |
| 49.67 | 1.8356 | 4.1 | (6,-3,-3,1) |
| 50.65 | 1.8023 | 16.6 | (6,0,-6,0) |
| 51.40 | 1.7778 | 3.2 | (7,-3,-4,0) |
| 52.66 | 1.7382 | 1.0 | (6,-1,-5,1) |
Energy Properties
Formation Energy/atom
-1.07388
eV/atom
Energy/atom
-22.01314
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.0131
eV/atom
Volume/atom
14.61
ų
c/a Ratio
0.3120
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0205
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000040
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
P · 0.333
Element Family
Metalloid-Nonmetal
Solute Fraction
0.667
Interstitial Fraction
0.333
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3428
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.1638
J/mol·K
Ω Parameter
1.3982
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.565%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3382
smaller = more stable mixing
VEC
7.972
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
13.026
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9686
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293139
Reference Citation
The crystal structure and related material properties of Tm5P12Ru9Rh10 were obtained from the Materials Project database (MP-ID: mp-3293139, 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_Tm5P12Ru9Rh10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.48675471
_cell_length_b 12.48675484
_cell_length_c 3.89576425
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000227
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm5P12Ru9Rh10
_chemical_formula_sum 'Tm5 P12 Ru9 Rh10'
_cell_volume 526.04446547
_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
Tm Tm0 1 0.18418745 0.18418745 0.50000000 1.0
Tm Tm1 1 0.81581255 0.00000000 0.50000000 1.0
Tm Tm2 1 0.00000000 0.81581255 0.50000000 1.0
Tm Tm3 1 0.33333300 0.66666700 0.00000000 1.0
Tm Tm4 1 0.66666700 0.33333300 0.00000000 1.0
P P5 1 0.81839276 0.81839276 0.00000000 1.0
P P6 1 0.18160724 0.00000000 0.00000000 1.0
P P7 1 0.00000000 0.18160724 0.00000000 1.0
P P8 1 0.17182915 0.48364502 0.50000000 1.0
P P9 1 0.51635498 0.68818414 0.50000000 1.0
P P10 1 0.31181586 0.82817085 0.50000000 1.0
P P11 1 0.68818414 0.51635498 0.50000000 1.0
P P12 1 0.82817085 0.31181586 0.50000000 1.0
P P13 1 0.48364502 0.17182915 0.50000000 1.0
P P14 1 0.36835358 0.36835358 0.00000000 1.0
P P15 1 0.63164642 1.00000000 0.00000000 1.0
P P16 1 1.00000000 0.63164642 0.00000000 1.0
Ru Ru17 1 0.71541653 0.71541653 0.50000000 1.0
Ru Ru18 1 0.28458347 0.00000000 0.50000000 1.0
Ru Ru19 1 0.00000000 0.28458347 0.50000000 1.0
Ru Ru20 1 0.36094962 0.48847969 0.50000000 1.0
Ru Ru21 1 0.51152031 0.87246893 0.50000000 1.0
Ru Ru22 1 0.12753107 0.63905038 0.50000000 1.0
Ru Ru23 1 0.87246893 0.51152031 0.50000000 1.0
Ru Ru24 1 0.63905038 0.12753107 0.50000000 1.0
Ru Ru25 1 0.48847969 0.36094962 0.50000000 1.0
Rh Rh26 1 0.54980064 0.54980064 0.00000000 1.0
Rh Rh27 1 0.45019936 0.00000000 0.00000000 1.0
Rh Rh28 1 0.00000000 0.45019936 0.00000000 1.0
Rh Rh29 1 0.18263734 0.37431239 0.00000000 1.0
Rh Rh30 1 0.62568761 0.80832394 0.00000000 1.0
Rh Rh31 1 0.19167606 0.81736266 0.00000000 1.0
Rh Rh32 1 0.80832394 0.62568761 0.00000000 1.0
Rh Rh33 1 0.81736266 0.19167606 0.00000000 1.0
Rh Rh34 1 0.37431239 0.18263734 0.00000000 1.0
Rh Rh35 1 0.00000000 0.00000000 0.00000000 1.0
