Ho3P6Ru2Rh7
高熵材料 HEAMP-ID: mp-3293465 · Space group: Pmm2 (#25)
Basic Information
Formula
Ho3P6Ru2Rh7
MP-ID
mp-3293465
Elements
4
Sites
36
Density
9.7389
g/cm³
Volume
546.68
ų
Cell a
3.9083
Å
Cell b
11.1699
Å
Cell c
12.5226
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmm2
Point Group
mm2
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 |
|---|---|---|---|
| 7.06 | 12.5226 | 1.1 | (0,0,1) |
| 23.85 | 3.7308 | 1.9 | (1,0,1) |
| 24.12 | 3.6890 | 1.7 | (1,1,0) |
| 25.17 | 3.5387 | 1.4 | (1,1,1) |
| 26.89 | 3.3154 | 1.8 | (1,0,2) |
| 27.88 | 3.2002 | 11.8 | (0,3,2) |
| 28.51 | 3.1307 | 8.8 | (0,0,4) |
| 28.78 | 3.1023 | 5.5 | (1,2,1) |
| 31.35 | 2.8530 | 1.2 | (1,0,3) |
| 32.05 | 2.7925 | 1.2 | (0,4,0) |
| 32.22 | 2.7786 | 3.9 | (0,3,3) |
| 32.39 | 2.7642 | 2.9 | (1,1,3) |
| 32.86 | 2.7255 | 2.4 | (0,4,1) |
| 34.02 | 2.6354 | 2.3 | (1,3,1) |
| 35.19 | 2.5503 | 4.1 | (0,4,2) |
| 35.33 | 2.5407 | 2.4 | (1,2,3) |
| 35.85 | 2.5045 | 2.5 | (0,0,5) |
| 36.28 | 2.4761 | 100.0 | (1,3,2) |
| 36.78 | 2.4439 | 1.3 | (0,1,5) |
| 36.78 | 2.4434 | 35.3 | (1,0,4) |
| 37.54 | 2.3962 | 5.2 | (0,3,4) |
| 37.69 | 2.3870 | 9.8 | (1,1,4) |
| 38.80 | 2.3210 | 2.0 | (0,4,3) |
| 39.43 | 2.2853 | 8.9 | (0,2,5) |
Energy Properties
Formation Energy/atom
-1.15453
eV/atom
Energy/atom
-21.84671
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.8467
eV/atom
Volume/atom
15.19
ų
c/a Ratio
3.2041
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0060
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
Rh · 0.389
Element Family
4d-TM
Solute Fraction
0.611
Interstitial Fraction
0.333
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2763
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.6108
J/mol·K
Ω Parameter
1.4156
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.335%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3760
smaller = more stable mixing
VEC
7.889
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
11.651
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-3293465
Reference Citation
The crystal structure and related material properties of Ho3P6Ru2Rh7 were obtained from the Materials Project database (MP-ID: mp-3293465, 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_Ho3P6Ru2Rh7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90830749
_cell_length_b 11.16991872
_cell_length_c 12.52261994
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3P6Ru2Rh7
_chemical_formula_sum 'Ho6 P12 Ru4 Rh14'
_cell_volume 546.68094677
_cell_formula_units_Z 2
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
Ho Ho0 1 0.00000000 0.50000000 0.52181448 1.0
Ho Ho1 1 0.50000000 0.00000000 0.47819754 1.0
Ho Ho2 1 0.50000000 0.82055254 0.20635641 1.0
Ho Ho3 1 0.50000000 0.17944746 0.20635641 1.0
Ho Ho4 1 0.00000000 0.67885914 0.79373325 1.0
Ho Ho5 1 0.00000000 0.32114086 0.79373325 1.0
P P6 1 0.50000000 0.31431947 0.61611610 1.0
P P7 1 0.50000000 0.68568053 0.61611610 1.0
P P8 1 0.00000000 0.18933036 0.38253790 1.0
P P9 1 0.00000000 0.81066964 0.38253790 1.0
P P10 1 0.50000000 0.50000000 0.88366187 1.0
P P11 1 0.00000000 0.00000000 0.11658873 1.0
P P12 1 0.50000000 0.84383614 0.89302477 1.0
P P13 1 0.50000000 0.15616386 0.89302477 1.0
P P14 1 0.00000000 0.65616436 0.10681707 1.0
P P15 1 0.00000000 0.34383564 0.10681707 1.0
P P16 1 0.50000000 0.50000000 0.35284876 1.0
P P17 1 0.00000000 0.00000000 0.64808254 1.0
Ru Ru18 1 0.00000000 0.50000000 0.98983265 1.0
Ru Ru19 1 0.50000000 0.00000000 0.01066431 1.0
Ru Ru20 1 0.50000000 0.29565024 0.42947882 1.0
Ru Ru21 1 0.50000000 0.70434976 0.42947882 1.0
Rh Rh22 1 0.00000000 0.20400307 0.57206763 1.0
Rh Rh23 1 0.00000000 0.79599693 0.57206763 1.0
Rh Rh24 1 0.50000000 0.87236963 0.71250160 1.0
Rh Rh25 1 0.50000000 0.12763037 0.71250160 1.0
Rh Rh26 1 0.00000000 0.62740130 0.28652911 1.0
Rh Rh27 1 0.00000000 0.37259870 0.28652911 1.0
Rh Rh28 1 0.50000000 0.33185671 0.99261055 1.0
Rh Rh29 1 0.50000000 0.66814329 0.99261055 1.0
Rh Rh30 1 0.00000000 0.16787320 0.00707947 1.0
Rh Rh31 1 0.00000000 0.83212680 0.00707947 1.0
Rh Rh32 1 0.50000000 0.50000000 0.16647135 1.0
Rh Rh33 1 0.00000000 0.00000000 0.83310853 1.0
Rh Rh34 1 0.50000000 0.50000000 0.70105221 1.0
Rh Rh35 1 0.00000000 0.00000000 0.29997168 1.0
