Nd16Y4Ir5Rh7
High-Entropy Materials HEAMP-ID: mp-3294349 · Space group: C2 (#5)
Basic Information
Formula
Nd16Y4Ir5Rh7
MP-ID
mp-3294349
Elements
4
Sites
32
Density
8.8834
g/cm³
Volume
812.18
ų
Cell a
11.1549
Å
Cell b
11.1549
Å
Cell c
6.5271
Å
α Angle
90.09
°
β Angle
90.09
°
γ Angle
90.03
°
Space Group
C2
Point Group
2
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 7.93 | 11.1549 | 19.0 | (1,0,0) |
| 11.21 | 7.8899 | 6.5 | (1,-1,0) |
| 15.72 | 5.6373 | 1.2 | (1,0,-1) |
| 15.74 | 5.6298 | 1.2 | (1,0,1) |
| 15.89 | 5.5774 | 3.1 | (2,0,0) |
| 17.62 | 5.0334 | 1.3 | (1,1,-1) |
| 17.64 | 5.0292 | 6.2 | (1,-1,1) |
| 17.66 | 5.0228 | 1.5 | (1,1,1) |
| 17.78 | 4.9875 | 2.6 | (2,1,0) |
| 22.41 | 3.9669 | 20.3 | (2,1,-1) |
| 22.42 | 3.9654 | 22.7 | (2,-1,-1) |
| 22.44 | 3.9628 | 21.8 | (2,-1,1) |
| 22.46 | 3.9591 | 19.6 | (2,1,1) |
| 23.93 | 3.7183 | 3.3 | (3,0,0) |
| 26.38 | 3.3780 | 1.1 | (2,2,-1) |
| 26.40 | 3.3762 | 2.4 | (2,-2,1) |
| 26.44 | 3.3716 | 1.1 | (2,2,1) |
| 27.33 | 3.2636 | 6.1 | (0,0,2) |
| 28.48 | 3.1335 | 35.6 | (1,0,-2) |
| 28.51 | 3.1310 | 26.2 | (1,0,2) |
| 28.75 | 3.1054 | 56.6 | (3,1,-1) |
| 28.75 | 3.1049 | 57.9 | (3,-1,-1) |
| 28.78 | 3.1024 | 66.7 | (3,-1,1) |
| 28.80 | 3.1004 | 69.6 | (3,1,1) |
Energy Properties
Formation Energy/atom
-0.70937
eV/atom
Energy/atom
-31.41852
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-31.4185
eV/atom
Volume/atom
25.38
ų
c/a Ratio
0.5851
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0048
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
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
1.2290
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.2180
J/mol·K
Ω Parameter
0.4401
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.413%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5292
smaller = more stable mixing
VEC
5.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-41.577
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8865
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294349
Reference Citation
The crystal structure and related material properties of Nd16Y4Ir5Rh7 were obtained from the Materials Project database (MP-ID: mp-3294349, 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_Nd16Y4Ir5Rh7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.15488897
_cell_length_b 11.15488897
_cell_length_c 6.52712545
_cell_angle_alpha 90.08690328
_cell_angle_beta 90.08690328
_cell_angle_gamma 90.03210239
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd16Y4Ir5Rh7
_chemical_formula_sum 'Nd16 Y4 Ir5 Rh7'
_cell_volume 812.17832549
_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 0.28927065 0.08775615 0.38868631 1.0
Nd Nd1 1 0.28974205 0.90993915 0.88927768 1.0
Nd Nd2 1 0.71022475 0.09018269 0.88957338 1.0
Nd Nd3 1 0.70944346 0.90973130 0.38866414 1.0
Nd Nd4 1 0.58735601 0.78873837 0.88916176 1.0
Nd Nd5 1 0.58662355 0.21118463 0.38894099 1.0
Nd Nd6 1 0.41108559 0.78906006 0.38900085 1.0
Nd Nd7 1 0.41282847 0.21096849 0.88873277 1.0
Nd Nd8 1 0.21126163 0.41264399 0.61083824 1.0
Nd Nd9 1 0.21093994 0.58891441 0.11099915 1.0
Nd Nd10 1 0.78881537 0.41337645 0.11105901 1.0
Nd Nd11 1 0.78903151 0.58717153 0.61126723 1.0
Nd Nd12 1 0.91224385 0.71072935 0.11131369 1.0
Nd Nd13 1 0.90981731 0.28977525 0.61042662 1.0
Nd Nd14 1 0.09006085 0.71025795 0.61072232 1.0
Nd Nd15 1 0.09026870 0.29055654 0.11133586 1.0
Y Y16 1 0.99983009 0.99944387 0.50006245 1.0
Y Y17 1 0.00055613 0.00016991 0.99993755 1.0
Y Y18 1 0.49986469 0.49997119 0.00023729 1.0
Y Y19 1 0.50002881 0.50013531 0.49976271 1.0
Ir Ir20 1 0.15003743 0.84996257 0.25000000 1.0
Ir Ir21 1 0.65129409 0.34870591 0.75000000 1.0
Ir Ir22 1 0.65165770 0.65130428 0.25021125 1.0
Ir Ir23 1 0.34869572 0.34834230 0.24978875 1.0
Ir Ir24 1 0.34907380 0.65092620 0.75000000 1.0
Rh Rh25 1 0.84955182 0.15044818 0.25000000 1.0
Rh Rh26 1 0.84860368 0.84966455 0.75023539 1.0
Rh Rh27 1 0.15033545 0.15139632 0.74976461 1.0
Rh Rh28 1 0.50132622 0.00032401 0.12595780 1.0
Rh Rh29 1 0.50049247 0.00003577 0.62648366 1.0
Rh Rh30 1 0.99996423 0.49950753 0.87351634 1.0
Rh Rh31 1 0.99967599 0.49867378 0.37404220 1.0
