Nd4HoIr2Rh
High-Entropy Materials HEAMP-ID: mp-3296311 · Space group: P4/ncc (#130)
Basic Information
Formula
Nd4HoIr2Rh
MP-ID
mp-3296311
Elements
4
Sites
32
Density
10.1172
g/cm³
Volume
807.02
ų
Cell a
11.1252
Å
Cell b
11.1252
Å
Cell c
6.5204
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/ncc
Point Group
4/mmm
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 |
|---|---|---|---|
| 11.25 | 7.8667 | 10.0 | (1,1,0) |
| 15.93 | 5.5626 | 1.1 | (2,0,0) |
| 22.48 | 3.9554 | 57.8 | (2,1,1) |
| 22.61 | 3.9333 | 2.7 | (2,2,0) |
| 27.36 | 3.2602 | 2.0 | (0,0,2) |
| 28.53 | 3.1286 | 22.5 | (1,0,2) |
| 28.84 | 3.0962 | 94.6 | (3,1,1) |
| 31.82 | 2.8127 | 26.6 | (2,0,2) |
| 32.09 | 2.7890 | 85.1 | (3,2,1) |
| 32.84 | 2.7269 | 62.7 | (2,1,2) |
| 34.19 | 2.6222 | 21.7 | (3,3,0) |
| 35.77 | 2.5101 | 2.5 | (2,2,2) |
| 36.02 | 2.4932 | 93.0 | (4,1,1) |
| 36.11 | 2.4877 | 100.0 | (4,2,0) |
| 36.70 | 2.4485 | 28.6 | (3,0,2) |
| 37.61 | 2.3913 | 83.4 | (3,1,2) |
| 38.74 | 2.3243 | 28.8 | (4,2,1) |
| 40.24 | 2.2410 | 12.0 | (3,2,2) |
| 41.38 | 2.1818 | 2.6 | (5,1,0) |
| 42.73 | 2.1159 | 40.7 | (4,0,2) |
| 42.95 | 2.1058 | 4.5 | (4,3,1) |
| 44.33 | 2.0433 | 5.6 | (3,3,2) |
| 45.54 | 1.9917 | 60.3 | (2,1,3) |
| 45.89 | 1.9777 | 3.5 | (4,2,2) |
Energy Properties
Formation Energy/atom
-0.75586
eV/atom
Energy/atom
-35.68190
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-35.6819
eV/atom
Volume/atom
25.22
ų
c/a Ratio
0.5861
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0016
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 · 0.500
Element Family
Lanthanide
Solute Fraction
0.500
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2130
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0849
J/mol·K
Ω Parameter
0.6121
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.110%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5187
smaller = more stable mixing
VEC
6.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-30.144
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8750
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296311
Reference Citation
The crystal structure and related material properties of Nd4HoIr2Rh were obtained from the Materials Project database (MP-ID: mp-3296311, 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_Nd4HoIr2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.12515649
_cell_length_b 11.12515649
_cell_length_c 6.52038639
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd4HoIr2Rh
_chemical_formula_sum 'Nd16 Ho4 Ir8 Rh4'
_cell_volume 807.02240067
_cell_formula_units_Z 4
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 0.28869980 0.08821954 0.38843648 1.0
Nd Nd1 1 0.28869980 0.91178046 0.88843648 1.0
Nd Nd2 1 0.71130020 0.08821954 0.88843648 1.0
Nd Nd3 1 0.71130020 0.91178046 0.38843648 1.0
Nd Nd4 1 0.58821954 0.78869980 0.88843648 1.0
Nd Nd5 1 0.58821954 0.21130020 0.38843648 1.0
Nd Nd6 1 0.41178046 0.78869980 0.38843648 1.0
Nd Nd7 1 0.41178046 0.21130020 0.88843648 1.0
Nd Nd8 1 0.21130020 0.41178046 0.61156352 1.0
Nd Nd9 1 0.21130020 0.58821954 0.11156352 1.0
Nd Nd10 1 0.78869980 0.41178046 0.11156352 1.0
Nd Nd11 1 0.78869980 0.58821954 0.61156352 1.0
Nd Nd12 1 0.91178046 0.71130020 0.11156352 1.0
Nd Nd13 1 0.91178046 0.28869980 0.61156352 1.0
Nd Nd14 1 0.08821954 0.71130020 0.61156352 1.0
Nd Nd15 1 0.08821954 0.28869980 0.11156352 1.0
Ho Ho16 1 0.00000000 0.00000000 0.50000000 1.0
Ho Ho17 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho18 1 0.50000000 0.50000000 0.00000000 1.0
Ho Ho19 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir20 1 0.85078510 0.14921490 0.25000000 1.0
Ir Ir21 1 0.85078510 0.85078510 0.75000000 1.0
Ir Ir22 1 0.14921490 0.14921490 0.75000000 1.0
Ir Ir23 1 0.14921490 0.85078510 0.25000000 1.0
Ir Ir24 1 0.64921490 0.35078510 0.75000000 1.0
Ir Ir25 1 0.64921490 0.64921490 0.25000000 1.0
Ir Ir26 1 0.35078510 0.35078510 0.25000000 1.0
Ir Ir27 1 0.35078510 0.64921490 0.75000000 1.0
Rh Rh28 1 0.50000000 0.00000000 0.12368952 1.0
Rh Rh29 1 0.50000000 0.00000000 0.62368952 1.0
Rh Rh30 1 0.00000000 0.50000000 0.87631048 1.0
Rh Rh31 1 0.00000000 0.50000000 0.37631048 1.0
