Nd6Cr5P12Rh13
高熵材料 HEAMP-ID: mp-3293659 · Space group: Pm (#6)
Basic Information
Formula
Nd6Cr5P12Rh13
MP-ID
mp-3293659
Elements
4
Sites
36
Density
8.2750
g/cm³
Volume
568.88
ų
Cell a
3.9168
Å
Cell b
11.2563
Å
Cell c
12.9031
Å
α Angle
90.01
°
β Angle
90.00
°
γ Angle
90.00
°
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 |
|---|---|---|---|
| 6.85 | 12.9031 | 8.5 | (0,0,1) |
| 7.85 | 11.2563 | 1.1 | (0,1,0) |
| 10.43 | 8.4827 | 1.3 | (0,1,-1) |
| 15.75 | 5.6282 | 4.0 | (0,2,0) |
| 15.83 | 5.5976 | 2.0 | (0,1,-2) |
| 24.06 | 3.6992 | 3.9 | (1,1,0) |
| 25.04 | 3.5560 | 2.4 | (1,1,-1) |
| 25.04 | 3.5560 | 2.5 | (1,1,1) |
| 26.62 | 3.3481 | 2.9 | (1,0,2) |
| 27.50 | 3.2436 | 9.4 | (0,3,-2) |
| 27.50 | 3.2433 | 11.7 | (0,3,2) |
| 27.65 | 3.2258 | 16.7 | (0,0,4) |
| 28.61 | 3.1196 | 13.7 | (1,2,-1) |
| 28.62 | 3.1195 | 8.9 | (1,2,1) |
| 28.79 | 3.1010 | 1.2 | (0,1,-4) |
| 28.79 | 3.1009 | 2.0 | (0,1,4) |
| 30.88 | 2.8959 | 4.6 | (1,0,3) |
| 31.64 | 2.8276 | 4.6 | (0,3,-3) |
| 31.65 | 2.8273 | 4.3 | (0,3,3) |
| 31.91 | 2.8046 | 7.9 | (1,1,-3) |
| 31.91 | 2.8045 | 6.9 | (1,1,3) |
| 32.57 | 2.7495 | 5.6 | (0,4,-1) |
| 32.57 | 2.7494 | 5.5 | (0,4,1) |
| 33.06 | 2.7095 | 1.8 | (1,3,0) |
Energy Properties
Formation Energy/atom
-1.07319
eV/atom
Energy/atom
-19.78627
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.7863
eV/atom
Volume/atom
15.80
ų
c/a Ratio
3.2943
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
10.8319
μB
Mag. Ordering
FiM
Mag. Sites
9
Magnetization/Volume
0.019040
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Rh · 0.361
Element Family
4d-TM
Solute Fraction
0.639
Interstitial Fraction
0.333
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3068
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.8649
J/mol·K
Ω Parameter
0.6956
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
18.784%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4231
smaller = more stable mixing
VEC
6.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-22.375
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9427
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293659
Reference Citation
The crystal structure and related material properties of Nd6Cr5P12Rh13 were obtained from the Materials Project database (MP-ID: mp-3293659, 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
Loading 3D structure…
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Raw CIF Data
# generated using pymatgen
data_Nd6Cr5P12Rh13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91678076
_cell_length_b 11.25632289
_cell_length_c 12.90308110
_cell_angle_alpha 90.00584526
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd6Cr5P12Rh13
_chemical_formula_sum 'Nd6 Cr5 P12 Rh13'
_cell_volume 568.87811918
_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
Nd Nd0 1 0.00000000 0.50118812 0.52082300 1.0
Nd Nd1 1 0.50000000 0.99855820 0.47949532 1.0
Nd Nd2 1 0.50000000 0.81977260 0.20329510 1.0
Nd Nd3 1 0.50000000 0.17816519 0.20654623 1.0
Nd Nd4 1 0.00000000 0.67942817 0.79543819 1.0
Nd Nd5 1 0.00000000 0.32167820 0.79307792 1.0
Cr Cr6 1 0.50000000 0.50005055 0.16108991 1.0
Cr Cr7 1 0.00000000 0.00029953 0.83842763 1.0
Cr Cr8 1 0.00000000 0.49881714 0.99163874 1.0
Cr Cr9 1 0.50000000 0.00186246 0.01034076 1.0
Cr Cr10 1 0.50000000 0.33217079 0.99857244 1.0
P P11 1 0.50000000 0.49590055 0.88597164 1.0
P P12 1 0.00000000 0.00087680 0.11553729 1.0
P P13 1 0.50000000 0.50041858 0.34788165 1.0
P P14 1 0.00000000 0.99929549 0.65175635 1.0
P P15 1 0.50000000 0.31051861 0.61563498 1.0
P P16 1 0.50000000 0.68899543 0.61627378 1.0
P P17 1 0.00000000 0.18948482 0.38408371 1.0
P P18 1 0.00000000 0.81077562 0.38281170 1.0
P P19 1 0.50000000 0.84645809 0.89342168 1.0
P P20 1 0.50000000 0.15688505 0.89126653 1.0
P P21 1 0.00000000 0.65259749 0.10551802 1.0
P P22 1 0.00000000 0.34779428 0.10921722 1.0
Rh Rh23 1 0.50000000 0.49975554 0.70082412 1.0
Rh Rh24 1 0.00000000 0.00095290 0.29938371 1.0
Rh Rh25 1 0.50000000 0.66254303 0.99683879 1.0
Rh Rh26 1 0.00000000 0.16855845 0.00326777 1.0
Rh Rh27 1 0.00000000 0.83657706 0.00285163 1.0
Rh Rh28 1 0.50000000 0.29314439 0.43055133 1.0
Rh Rh29 1 0.50000000 0.70712338 0.42956079 1.0
Rh Rh30 1 0.00000000 0.20675506 0.56913844 1.0
Rh Rh31 1 0.00000000 0.79214281 0.56933164 1.0
Rh Rh32 1 0.50000000 0.87518626 0.71051278 1.0
Rh Rh33 1 0.50000000 0.12327541 0.70904671 1.0
Rh Rh34 1 0.00000000 0.62468488 0.28832047 1.0
Rh Rh35 1 0.00000000 0.37730705 0.29225200 1.0
