Tb5P12Ru14Rh5
高熵材料 HEAMP-ID: mp-3293752 · Space group: Pm (#6)
Basic Information
Formula
Tb5P12Ru14Rh5
MP-ID
mp-3293752
Elements
4
Sites
36
Density
9.6266
g/cm³
Volume
534.02
ų
Cell a
12.4631
Å
Cell b
12.5035
Å
Cell c
3.9498
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.82
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 23.98 | 3.7115 | 2.6 | (0,1,1) |
| 23.99 | 3.7100 | 2.7 | (1,0,1) |
| 23.99 | 3.7096 | 2.6 | (1,-1,1) |
| 26.69 | 3.3403 | 4.8 | (1,1,1) |
| 26.70 | 3.3392 | 4.8 | (1,-2,1) |
| 26.72 | 3.3361 | 4.9 | (2,-1,1) |
| 28.52 | 3.1294 | 16.2 | (2,2,0) |
| 28.56 | 3.1258 | 17.0 | (2,-4,0) |
| 28.65 | 3.1158 | 16.5 | (4,-2,0) |
| 29.69 | 3.0088 | 1.0 | (1,3,0) |
| 29.75 | 3.0028 | 1.1 | (3,1,0) |
| 29.82 | 2.9957 | 1.1 | (4,-1,0) |
| 29.85 | 2.9937 | 1.1 | (4,-3,0) |
| 31.45 | 2.8444 | 2.9 | (1,2,1) |
| 31.46 | 2.8433 | 2.6 | (1,-3,1) |
| 31.47 | 2.8425 | 2.8 | (2,1,1) |
| 31.49 | 2.8408 | 2.6 | (2,-3,1) |
| 31.52 | 2.8383 | 3.2 | (3,-1,1) |
| 31.53 | 2.8376 | 3.0 | (3,-2,1) |
| 33.60 | 2.6671 | 5.0 | (0,3,1) |
| 33.66 | 2.6624 | 4.4 | (3,0,1) |
| 33.68 | 2.6608 | 4.5 | (3,-3,1) |
| 36.10 | 2.4879 | 3.0 | (2,3,0) |
| 36.13 | 2.4858 | 2.6 | (3,2,0) |
Energy Properties
Formation Energy/atom
-1.00988
eV/atom
Energy/atom
-21.58715
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.5872
eV/atom
Volume/atom
14.83
ų
c/a Ratio
0.3169
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0046
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ru · 0.389
Element Family
4d-TM
Solute Fraction
0.611
Interstitial Fraction
0.333
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2819
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.6573
J/mol·K
Ω Parameter
1.2805
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.565%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3846
smaller = more stable mixing
VEC
7.278
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
13.787
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9247
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293752
Reference Citation
The crystal structure and related material properties of Tb5P12Ru14Rh5 were obtained from the Materials Project database (MP-ID: mp-3293752, 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_Tb5P12Ru14Rh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.46308980
_cell_length_b 12.50346363
_cell_length_c 3.94980713
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.81860761
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb5P12Ru14Rh5
_chemical_formula_sum 'Tb5 P12 Ru14 Rh5'
_cell_volume 534.01505158
_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
Tb Tb0 1 0.18292465 0.18124575 0.50000000 1.0
Tb Tb1 1 0.81759700 0.99925900 0.50000000 1.0
Tb Tb2 1 0.00098506 0.81699639 0.50000000 1.0
Tb Tb3 1 0.33253720 0.66632512 0.00000000 1.0
Tb Tb4 1 0.66726590 0.33362278 0.00000000 1.0
P P5 1 0.81702241 0.81392296 0.00000000 1.0
P P6 1 0.18729538 0.00085109 0.00000000 1.0
P P7 1 0.99778907 0.18260941 0.00000000 1.0
P P8 1 0.17101241 0.48082464 0.50000000 1.0
P P9 1 0.51733340 0.69086360 0.50000000 1.0
P P10 1 0.30442079 0.82552010 0.50000000 1.0
P P11 1 0.69663094 0.52147157 0.50000000 1.0
P P12 1 0.82448236 0.30310334 0.50000000 1.0
P P13 1 0.47991688 0.17691418 0.50000000 1.0
P P14 1 0.37253677 0.36934947 0.00000000 1.0
P P15 1 0.63129900 0.00374257 0.00000000 1.0
P P16 1 0.99991245 0.63036341 0.00000000 1.0
Ru Ru17 1 0.71256822 0.71483485 0.50000000 1.0
Ru Ru18 1 0.28764419 0.00103092 0.50000000 1.0
Ru Ru19 1 0.00171711 0.28636916 0.50000000 1.0
Ru Ru20 1 0.19362501 0.81582710 0.00000000 1.0
Ru Ru21 1 0.80448277 0.62066069 0.00000000 1.0
Ru Ru22 1 0.81694544 0.19491780 0.00000000 1.0
Ru Ru23 1 0.38035452 0.18526344 0.00000000 1.0
Ru Ru24 1 0.36139223 0.48948533 0.50000000 1.0
Ru Ru25 1 0.50830339 0.87245477 0.50000000 1.0
Ru Ru26 1 0.12414529 0.63487836 0.50000000 1.0
Ru Ru27 1 0.87528826 0.50715857 0.50000000 1.0
Ru Ru28 1 0.63231661 0.12350814 0.50000000 1.0
Ru Ru29 1 0.49198761 0.36959790 0.50000000 1.0
Ru Ru30 1 0.00034144 0.99954376 0.00000000 1.0
Rh Rh31 1 0.54811647 0.55568173 0.00000000 1.0
Rh Rh32 1 0.44670209 0.99730788 0.00000000 1.0
Rh Rh33 1 0.00399623 0.44981854 0.00000000 1.0
Rh Rh34 1 0.18489194 0.37442868 0.00000000 1.0
Rh Rh35 1 0.62421550 0.81024397 0.00000000 1.0
