Nd2Ga9PtRh2
High-Entropy Materials HEAMP-ID: mp-3294550 · Space group: Cmcm (#63)
Basic Information
Formula
Nd2Ga9PtRh2
MP-ID
mp-3294550
Elements
4
Sites
28
Density
9.1325
g/cm³
Volume
478.89
ų
Cell a
7.5932
Å
Cell b
7.5932
Å
Cell c
9.5699
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.78
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 13.44 | 6.5903 | 10.8 | (1,0,-1,0) |
| 13.48 | 6.5687 | 1.5 | (1,-1,0,0) |
| 18.54 | 4.7850 | 8.6 | (0,0,0,2) |
| 22.97 | 3.8720 | 2.6 | (1,0,-1,2) |
| 23.00 | 3.8676 | 4.7 | (1,-1,0,2) |
| 23.35 | 3.8091 | 3.5 | (1,1,-2,0) |
| 23.43 | 3.7966 | 3.6 | (2,-1,-1,0) |
| 23.43 | 3.7966 | 3.6 | (1,-2,1,0) |
| 25.16 | 3.5390 | 3.9 | (1,1,-2,1) |
| 25.24 | 3.5290 | 4.0 | (2,-1,-1,1) |
| 25.24 | 3.5290 | 4.0 | (1,-2,1,1) |
| 27.06 | 3.2951 | 4.0 | (2,0,-2,0) |
| 27.06 | 3.2951 | 4.0 | (0,2,-2,0) |
| 27.15 | 3.2844 | 1.6 | (2,-2,0,0) |
| 28.65 | 3.1156 | 5.6 | (2,0,-2,1) |
| 28.65 | 3.1156 | 5.6 | (0,2,-2,1) |
| 29.98 | 2.9801 | 19.4 | (1,1,-2,2) |
| 30.05 | 2.9741 | 19.6 | (2,-1,-1,2) |
| 30.05 | 2.9741 | 19.6 | (1,-2,1,2) |
| 33.08 | 2.7079 | 18.7 | (2,-2,0,2) |
| 36.02 | 2.4932 | 3.8 | (2,1,-3,0) |
| 36.16 | 2.4839 | 5.5 | (3,-2,-1,0) |
| 36.16 | 2.4839 | 5.5 | (2,-3,1,0) |
| 36.75 | 2.4456 | 48.9 | (1,1,-2,3) |
Energy Properties
Formation Energy/atom
-0.78801
eV/atom
Energy/atom
-19.47238
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.4724
eV/atom
Volume/atom
17.10
ų
c/a Ratio
1.2603
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0008
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ga · 0.643
Element Family
PostTransition-Noble
Solute Fraction
0.357
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0285
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.5511
J/mol·K
Ω Parameter
0.3311
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.281%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3338
smaller = more stable mixing
VEC
4.357
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-21.835
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7419
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294550
Reference Citation
The crystal structure and related material properties of Nd2Ga9PtRh2 were obtained from the Materials Project database (MP-ID: mp-3294550, 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_Nd2Ga9PtRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59323531
_cell_length_b 7.59323373
_cell_length_c 9.56992225
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.78276321
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Ga9PtRh2
_chemical_formula_sum 'Nd4 Ga18 Pt2 Rh4'
_cell_volume 478.89377555
_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
Nd Nd0 1 0.99764063 0.67204798 0.25000000 1.0
Nd Nd1 1 0.00235937 0.32795202 0.75000000 1.0
Nd Nd2 1 0.67204798 0.99764063 0.25000000 1.0
Nd Nd3 1 0.32795202 0.00235937 0.75000000 1.0
Ga Ga4 1 0.13837732 0.13837732 0.25000000 1.0
Ga Ga5 1 0.86162268 0.86162268 0.75000000 1.0
Ga Ga6 1 0.00345762 0.33915998 0.07673181 1.0
Ga Ga7 1 0.99654238 0.66084002 0.92326819 1.0
Ga Ga8 1 0.99654238 0.66084002 0.57673181 1.0
Ga Ga9 1 0.33915998 0.00345762 0.42326819 1.0
Ga Ga10 1 0.00345762 0.33915998 0.42326819 1.0
Ga Ga11 1 0.66084002 0.99654238 0.57673181 1.0
Ga Ga12 1 0.66084002 0.99654238 0.92326819 1.0
Ga Ga13 1 0.33915998 0.00345762 0.07673181 1.0
Ga Ga14 1 0.34064022 0.34064022 0.56490557 1.0
Ga Ga15 1 0.65935978 0.65935978 0.43509443 1.0
Ga Ga16 1 0.65935978 0.65935978 0.06490557 1.0
Ga Ga17 1 0.34064022 0.34064022 0.93509443 1.0
Ga Ga18 1 0.33687493 0.54598571 0.25000000 1.0
Ga Ga19 1 0.66312507 0.45401429 0.75000000 1.0
Ga Ga20 1 0.54598571 0.33687493 0.25000000 1.0
Ga Ga21 1 0.45401429 0.66312507 0.75000000 1.0
Pt Pt22 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt23 1 0.00000000 0.00000000 0.50000000 1.0
Rh Rh24 1 0.67056761 0.32943239 0.00000000 1.0
Rh Rh25 1 0.32943239 0.67056761 0.00000000 1.0
Rh Rh26 1 0.32943239 0.67056761 0.50000000 1.0
Rh Rh27 1 0.67056761 0.32943239 0.50000000 1.0
