Ce5P12Rh19
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3296217 · Space group: P-62m (#189)
Basic Information
Formula
Ce5P12Rh19
MP-ID
mp-3296217
Elements
3
Sites
36
Density
9.1157
g/cm³
Volume
551.49
ų
Cell a
12.7142
Å
Cell b
12.7142
Å
Cell c
3.9394
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 |
|---|---|---|---|
| 23.99 | 3.7091 | 1.2 | (1,0,-1,1) |
| 26.62 | 3.3486 | 4.4 | (2,-1,-1,1) |
| 28.07 | 3.1786 | 15.2 | (4,-2,-2,0) |
| 29.24 | 3.0539 | 1.0 | (4,-1,-3,0) |
| 31.26 | 2.8609 | 5.9 | (3,-1,-2,1) |
| 33.37 | 2.6854 | 3.0 | (3,0,-3,1) |
| 35.54 | 2.5261 | 4.9 | (5,-2,-3,0) |
| 36.32 | 2.4737 | 100.0 | (4,-2,-2,1) |
| 37.25 | 2.4136 | 19.9 | (4,-1,-3,1) |
| 37.43 | 2.4028 | 11.6 | (5,-1,-4,0) |
| 39.96 | 2.2564 | 1.3 | (4,0,-4,1) |
| 40.98 | 2.2022 | 5.1 | (5,0,-5,0) |
| 42.67 | 2.1190 | 4.3 | (6,-3,-3,0) |
| 43.49 | 2.0809 | 1.9 | (6,-2,-4,0) |
| 44.15 | 2.0513 | 6.5 | (5,-1,-4,1) |
| 45.89 | 1.9776 | 8.5 | (6,-1,-5,0) |
| 46.08 | 1.9697 | 21.3 | (0,0,0,2) |
| 47.29 | 1.9222 | 7.2 | (5,0,-5,1) |
| 48.80 | 1.8662 | 4.2 | (6,-3,-3,1) |
| 49.68 | 1.8351 | 15.6 | (6,0,-6,0) |
| 50.41 | 1.8102 | 4.1 | (7,-3,-4,0) |
| 54.66 | 1.6791 | 1.1 | (7,-1,-6,0) |
| 54.83 | 1.6743 | 4.9 | (4,-2,-2,2) |
| 55.90 | 1.6448 | 4.6 | (7,-3,-4,1) |
Energy Properties
Formation Energy/atom
-1.06793
eV/atom
Energy/atom
-21.09061
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.0906
eV/atom
Volume/atom
15.32
ų
c/a Ratio
0.3098
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.2873
μB
Mag. Ordering
FiM
Mag. Sites
5
Magnetization/Volume
0.004150
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Rh · 0.528
Element Family
4d-TM
Solute Fraction
0.472
Interstitial Fraction
0.333
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9777
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.1284
J/mol·K
Ω Parameter
0.8124
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.661%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3912
smaller = more stable mixing
VEC
6.833
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-14.355
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8899
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.539
Family
Interstitial Alloy
Matrix Element
Rh · 0.528
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296217
Reference Citation
The crystal structure and related material properties of Ce5P12Rh19 were obtained from the Materials Project database (MP-ID: mp-3296217, 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_Ce5P12Rh19
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.71423180
_cell_length_b 12.71423186
_cell_length_c 3.93936426
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999984
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce5P12Rh19
_chemical_formula_sum 'Ce5 P12 Rh19'
_cell_volume 551.48921638
_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
Ce Ce0 1 1.00000000 0.18810040 0.50000000 1.0
Ce Ce1 1 0.81189960 0.81189960 0.50000000 1.0
Ce Ce2 1 0.18810040 0.00000000 0.50000000 1.0
Ce Ce3 1 0.66666700 0.33333300 0.00000000 1.0
Ce Ce4 1 0.33333300 0.66666700 0.00000000 1.0
P P5 1 0.48042285 0.31391057 0.50000000 1.0
P P6 1 0.81734385 0.00000000 0.00000000 1.0
P P7 1 0.18265615 0.18265615 0.00000000 1.0
P P8 1 0.00000000 0.81734385 0.00000000 1.0
P P9 1 0.36811740 0.00000000 0.00000000 1.0
P P10 1 0.68608943 0.16651127 0.50000000 1.0
P P11 1 0.83348873 0.51957715 0.50000000 1.0
P P12 1 0.51957715 0.83348873 0.50000000 1.0
P P13 1 0.16651127 0.68608943 0.50000000 1.0
P P14 1 0.31391057 0.48042285 0.50000000 1.0
P P15 1 1.00000000 0.36811740 0.00000000 1.0
P P16 1 0.63188260 0.63188260 0.00000000 1.0
Rh Rh17 1 0.80212444 0.18100464 0.00000000 1.0
Rh Rh18 1 0.37888020 0.19787556 0.00000000 1.0
Rh Rh19 1 0.64077673 0.51026201 0.50000000 1.0
Rh Rh20 1 0.86948527 0.35922327 0.50000000 1.0
Rh Rh21 1 0.35922327 0.86948527 0.50000000 1.0
Rh Rh22 1 0.51026201 0.64077673 0.50000000 1.0
Rh Rh23 1 0.13051473 0.48973799 0.50000000 1.0
Rh Rh24 1 0.81899536 0.62111980 0.00000000 1.0
Rh Rh25 1 0.62111980 0.81899536 0.00000000 1.0
Rh Rh26 1 0.18100464 0.80212444 0.00000000 1.0
Rh Rh27 1 0.19787556 0.37888020 0.00000000 1.0
Rh Rh28 1 0.00000000 0.71584974 0.50000000 1.0
Rh Rh29 1 0.28415026 0.28415026 0.50000000 1.0
Rh Rh30 1 0.71584974 0.00000000 0.50000000 1.0
Rh Rh31 1 0.00000000 0.54642949 0.00000000 1.0
Rh Rh32 1 0.45357051 0.45357051 0.00000000 1.0
Rh Rh33 1 0.54642949 0.00000000 0.00000000 1.0
Rh Rh34 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh35 1 0.48973799 0.13051473 0.50000000 1.0
