Nd2Al9Pt2Rh
High-Entropy Materials HEAMP-ID: mp-3296202 · Space group: Cmcm (#63)
Basic Information
Formula
Nd2Al9Pt2Rh
MP-ID
mp-3296202
Elements
4
Sites
28
Density
7.0822
g/cm³
Volume
480.37
ų
Cell a
7.6221
Å
Cell b
7.6221
Å
Cell c
9.5152
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.66
°
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 | 6.5895 | 20.1 | (1,-1,0,0) |
| 16.31 | 5.4361 | 11.2 | (1,0,-1,1) |
| 18.65 | 4.7576 | 14.6 | (0,0,0,2) |
| 23.02 | 3.8641 | 5.5 | (0,1,-1,2) |
| 23.02 | 3.8641 | 5.5 | (1,0,-1,2) |
| 23.22 | 3.8307 | 13.9 | (1,1,-2,0) |
| 23.34 | 3.8110 | 29.7 | (2,-1,-1,0) |
| 25.06 | 3.5535 | 10.7 | (1,1,-2,1) |
| 25.17 | 3.5378 | 12.0 | (1,-2,1,1) |
| 25.17 | 3.5378 | 12.0 | (2,-1,-1,1) |
| 27.06 | 3.2948 | 6.0 | (2,-2,0,0) |
| 28.54 | 3.1277 | 6.3 | (2,0,-2,1) |
| 29.95 | 2.9837 | 52.9 | (1,1,-2,2) |
| 30.04 | 2.9744 | 100.0 | (2,-1,-1,2) |
| 31.27 | 2.8607 | 3.4 | (1,0,-1,3) |
| 32.95 | 2.7181 | 5.3 | (0,2,-2,2) |
| 32.95 | 2.7181 | 5.3 | (2,0,-2,2) |
| 33.07 | 2.7087 | 2.8 | (2,-2,0,2) |
| 35.82 | 2.5072 | 7.7 | (2,1,-3,0) |
| 36.79 | 2.4430 | 14.9 | (1,1,-2,3) |
| 36.87 | 2.4379 | 31.7 | (2,-1,-1,3) |
| 37.21 | 2.4161 | 6.8 | (3,-1,-2,1) |
| 37.29 | 2.4111 | 2.1 | (3,-2,-1,1) |
| 37.82 | 2.3788 | 34.0 | (0,0,0,4) |
Energy Properties
Formation Energy/atom
-0.94270
eV/atom
Energy/atom
-18.55246
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.5525
eV/atom
Volume/atom
17.16
ų
c/a Ratio
1.2484
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0027
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 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
0.2624
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.421%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3492
smaller = more stable mixing
VEC
4.429
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-40.304
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-3296202
Reference Citation
The crystal structure and related material properties of Nd2Al9Pt2Rh were obtained from the Materials Project database (MP-ID: mp-3296202, 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_Nd2Al9Pt2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62206587
_cell_length_b 7.62206703
_cell_length_c 9.51519504
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.65866113
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Al9Pt2Rh
_chemical_formula_sum 'Nd4 Al18 Pt4 Rh2'
_cell_volume 480.37159184
_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 0.99367455 0.66617259 0.75000000 1.0
Nd Nd1 1 0.00632545 0.33382741 0.25000000 1.0
Nd Nd2 1 0.66617259 0.99367455 0.75000000 1.0
Nd Nd3 1 0.33382741 0.00632545 0.25000000 1.0
Al Al4 1 0.12655643 0.12655643 0.75000000 1.0
Al Al5 1 0.87344357 0.87344357 0.25000000 1.0
Al Al6 1 0.00213962 0.32989220 0.57310600 1.0
Al Al7 1 0.99786038 0.67010780 0.42689400 1.0
Al Al8 1 0.99786038 0.67010780 0.07310600 1.0
Al Al9 1 0.32989220 0.00213962 0.92689400 1.0
Al Al10 1 0.00213962 0.32989220 0.92689400 1.0
Al Al11 1 0.67010780 0.99786038 0.07310600 1.0
Al Al12 1 0.67010780 0.99786038 0.42689400 1.0
Al Al13 1 0.32989220 0.00213962 0.57310600 1.0
Al Al14 1 0.33116471 0.33116471 0.04981785 1.0
Al Al15 1 0.66883529 0.66883529 0.95018215 1.0
Al Al16 1 0.66883529 0.66883529 0.54981785 1.0
Al Al17 1 0.33116471 0.33116471 0.45018215 1.0
Al Al18 1 0.33999677 0.54232585 0.75000000 1.0
Al Al19 1 0.66000323 0.45767415 0.25000000 1.0
Al Al20 1 0.54232585 0.33999677 0.75000000 1.0
Al Al21 1 0.45767415 0.66000323 0.25000000 1.0
Pt Pt22 1 0.67150806 0.32849194 0.50000000 1.0
Pt Pt23 1 0.32849194 0.67150806 0.50000000 1.0
Pt Pt24 1 0.32849194 0.67150806 0.00000000 1.0
Pt Pt25 1 0.67150806 0.32849194 0.00000000 1.0
Rh Rh26 1 0.00000000 0.00000000 0.50000000 1.0
Rh Rh27 1 0.00000000 0.00000000 0.00000000 1.0
