Nd10Ir2OsRh3
High-Entropy Materials HEAMP-ID: mp-3294582 · Space group: P42_12 (#90)
Basic Information
Formula
Nd10Ir2OsRh3
MP-ID
mp-3294582
Elements
4
Sites
32
Density
9.3747
g/cm³
Volume
823.94
ų
Cell a
11.1977
Å
Cell b
11.1977
Å
Cell c
6.5711
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P42_12
Point Group
422
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 11.17 | 7.9180 | 3.0 | (1,1,0) |
| 13.47 | 6.5711 | 1.5 | (0,0,1) |
| 15.64 | 5.6673 | 1.7 | (1,0,1) |
| 15.83 | 5.5989 | 4.7 | (2,0,0) |
| 17.54 | 5.0566 | 5.6 | (1,1,1) |
| 17.71 | 5.0078 | 6.5 | (2,1,0) |
| 20.84 | 4.2617 | 3.4 | (2,0,1) |
| 22.32 | 3.9830 | 27.7 | (2,1,1) |
| 22.46 | 3.9590 | 6.3 | (2,2,0) |
| 28.31 | 3.1526 | 16.1 | (1,0,2) |
| 28.64 | 3.1172 | 91.5 | (3,1,1) |
| 31.57 | 2.8337 | 19.5 | (2,0,2) |
| 31.87 | 2.8079 | 64.9 | (3,2,1) |
| 32.60 | 2.7471 | 81.2 | (2,1,2) |
| 33.97 | 2.6393 | 8.5 | (3,3,0) |
| 34.84 | 2.5755 | 3.4 | (4,0,1) |
| 35.51 | 2.5283 | 1.3 | (2,2,2) |
| 35.78 | 2.5099 | 87.6 | (4,1,1) |
| 35.86 | 2.5039 | 100.0 | (4,2,0) |
| 36.43 | 2.4662 | 42.2 | (3,0,2) |
| 36.69 | 2.4492 | 2.9 | (3,3,1) |
| 37.34 | 2.4085 | 63.5 | (3,1,2) |
| 38.47 | 2.3398 | 33.9 | (4,2,1) |
| 39.95 | 2.2570 | 18.5 | (3,2,2) |
Energy Properties
Formation Energy/atom
-0.59617
eV/atom
Energy/atom
-33.36447
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-33.3645
eV/atom
Volume/atom
25.75
ų
c/a Ratio
0.5868
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0025
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
Nd · 0.625
Element Family
Lanthanide
Solute Fraction
0.375
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0408
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6535
J/mol·K
Ω Parameter
0.4512
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.618%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5331
smaller = more stable mixing
VEC
5.188
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-34.121
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7508
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294582
Reference Citation
The crystal structure and related material properties of Nd10Ir2OsRh3 were obtained from the Materials Project database (MP-ID: mp-3294582, 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_Nd10Ir2OsRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.19772751
_cell_length_b 11.19772751
_cell_length_c 6.57107617
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd10Ir2OsRh3
_chemical_formula_sum 'Nd20 Ir4 Os2 Rh6'
_cell_volume 823.94133560
_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 0.08906798 0.29251043 0.11366396 1.0
Nd Nd1 1 0.79251043 0.41093202 0.11366396 1.0
Nd Nd2 1 0.20748957 0.58906798 0.11366396 1.0
Nd Nd3 1 0.91093202 0.70748957 0.11366396 1.0
Nd Nd4 1 0.41093202 0.79251043 0.38633604 1.0
Nd Nd5 1 0.58906798 0.20748957 0.38633604 1.0
Nd Nd6 1 0.29251043 0.08906798 0.38633604 1.0
Nd Nd7 1 0.70748957 0.91093202 0.38633604 1.0
Nd Nd8 1 0.40960108 0.20639603 0.89020309 1.0
Nd Nd9 1 0.70639603 0.09039892 0.89020309 1.0
Nd Nd10 1 0.29360397 0.90960108 0.89020309 1.0
Nd Nd11 1 0.59039892 0.79360397 0.89020309 1.0
Nd Nd12 1 0.09039892 0.70639603 0.60979691 1.0
Nd Nd13 1 0.90960108 0.29360397 0.60979691 1.0
Nd Nd14 1 0.20639603 0.40960108 0.60979691 1.0
Nd Nd15 1 0.79360397 0.59039892 0.60979691 1.0
Nd Nd16 1 0.00000000 0.00000000 0.00048758 1.0
Nd Nd17 1 0.50000000 0.50000000 0.00048758 1.0
Nd Nd18 1 0.50000000 0.50000000 0.49951242 1.0
Nd Nd19 1 0.00000000 0.00000000 0.49951242 1.0
Ir Ir20 1 0.34772359 0.65227641 0.75000000 1.0
Ir Ir21 1 0.15227641 0.15227641 0.75000000 1.0
Ir Ir22 1 0.84772359 0.84772359 0.75000000 1.0
Ir Ir23 1 0.65227641 0.34772359 0.75000000 1.0
Os Os24 1 0.00000000 0.50000000 0.36880405 1.0
Os Os25 1 0.50000000 0.00000000 0.13119595 1.0
Rh Rh26 1 0.15425408 0.84574592 0.25000000 1.0
Rh Rh27 1 0.34574592 0.34574592 0.25000000 1.0
Rh Rh28 1 0.65425408 0.65425408 0.25000000 1.0
Rh Rh29 1 0.84574592 0.15425408 0.25000000 1.0
Rh Rh30 1 0.50000000 0.00000000 0.62665396 1.0
Rh Rh31 1 0.00000000 0.50000000 0.87334604 1.0
