Nd16Dy4Ir7Pt5
High-Entropy Materials HEAMP-ID: mp-3295281 · Space group: C2 (#5)
Basic Information
Formula
Nd16Dy4Ir7Pt5
MP-ID
mp-3295281
Elements
4
Sites
32
Density
10.6627
g/cm³
Volume
822.09
ų
Cell a
11.2656
Å
Cell b
11.2656
Å
Cell c
6.4776
Å
α Angle
90.10
°
β Angle
90.10
°
γ Angle
89.81
°
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 |
|---|---|---|---|
| 15.73 | 5.6328 | 23.5 | (2,0,0) |
| 22.28 | 3.9897 | 9.1 | (2,2,0) |
| 22.31 | 3.9849 | 23.3 | (2,1,-1) |
| 22.36 | 3.9762 | 9.1 | (2,-2,0) |
| 22.36 | 3.9755 | 22.3 | (2,1,1) |
| 22.37 | 3.9751 | 11.4 | (2,-1,-1) |
| 22.37 | 3.9751 | 11.4 | (1,-2,1) |
| 22.38 | 3.9719 | 21.5 | (2,-1,1) |
| 24.97 | 3.5661 | 2.0 | (3,1,0) |
| 25.02 | 3.5589 | 2.1 | (3,-1,0) |
| 27.54 | 3.2388 | 6.3 | (0,0,2) |
| 28.55 | 3.1270 | 35.6 | (3,1,-1) |
| 28.60 | 3.1209 | 29.0 | (3,1,1) |
| 28.61 | 3.1206 | 33.6 | (3,-1,-1) |
| 28.63 | 3.1176 | 16.0 | (1,-3,-1) |
| 28.63 | 3.1176 | 16.0 | (3,-1,1) |
| 28.67 | 3.1142 | 6.7 | (1,0,-2) |
| 28.69 | 3.1112 | 7.8 | (1,0,2) |
| 31.72 | 2.8206 | 35.1 | (3,2,-1) |
| 31.79 | 2.8150 | 41.4 | (3,2,1) |
| 31.83 | 2.8112 | 18.4 | (3,-2,-1) |
| 31.83 | 2.8112 | 18.4 | (2,-3,1) |
| 31.85 | 2.8101 | 37.2 | (3,-2,1) |
| 31.85 | 2.8099 | 24.0 | (2,0,-2) |
Energy Properties
Formation Energy/atom
-0.89371
eV/atom
Energy/atom
-39.09900
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-39.0990
eV/atom
Volume/atom
25.69
ų
c/a Ratio
0.5750
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0056
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
0.4431
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.502%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5227
smaller = more stable mixing
VEC
6.281
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-40.970
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-3295281
Reference Citation
The crystal structure and related material properties of Nd16Dy4Ir7Pt5 were obtained from the Materials Project database (MP-ID: mp-3295281, 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_Nd16Dy4Ir7Pt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.26562255
_cell_length_b 11.26562259
_cell_length_c 6.47757920
_cell_angle_alpha 90.10434900
_cell_angle_beta 90.10435191
_cell_angle_gamma 89.80577652
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd16Dy4Ir7Pt5
_chemical_formula_sum 'Nd16 Dy4 Ir7 Pt5'
_cell_volume 822.08967613
_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 0.29309845 0.08935939 0.37790128 1.0
Nd Nd1 1 0.29396114 0.90886669 0.87728262 1.0
Nd Nd2 1 0.70579476 0.08634422 0.87725748 1.0
Nd Nd3 1 0.70506903 0.90915048 0.37782709 1.0
Nd Nd4 1 0.58566335 0.78688220 0.88458703 1.0
Nd Nd5 1 0.58365142 0.20908398 0.37883074 1.0
Nd Nd6 1 0.41298366 0.78892343 0.38355816 1.0
Nd Nd7 1 0.40988032 0.20921229 0.88423468 1.0
Nd Nd8 1 0.21311780 0.41433665 0.61541297 1.0
Nd Nd9 1 0.21107657 0.58701634 0.11644184 1.0
Nd Nd10 1 0.79091602 0.41634858 0.12116926 1.0
Nd Nd11 1 0.79078771 0.59011968 0.61576532 1.0
Nd Nd12 1 0.91064061 0.70690155 0.12209872 1.0
Nd Nd13 1 0.91365578 0.29420524 0.62274252 1.0
Nd Nd14 1 0.09113331 0.70603886 0.62271738 1.0
Nd Nd15 1 0.09084952 0.29493097 0.12217291 1.0
Dy Dy16 1 0.99919804 0.99966750 0.49956630 1.0
Dy Dy17 1 0.00033250 0.00080196 0.00043370 1.0
Dy Dy18 1 0.49806111 0.50002865 0.00088591 1.0
Dy Dy19 1 0.49997135 0.50193889 0.49911409 1.0
Ir Ir20 1 0.65008186 0.64749394 0.24921238 1.0
Ir Ir21 1 0.35250606 0.34991814 0.25078762 1.0
Ir Ir22 1 0.35066667 0.64933333 0.75000000 1.0
Ir Ir23 1 0.49997093 0.99973425 0.11747508 1.0
Ir Ir24 1 0.49954915 0.00049888 0.61929207 1.0
Ir Ir25 1 0.99950112 0.50045085 0.88070793 1.0
Ir Ir26 1 0.00026575 0.50002907 0.38252492 1.0
Pt Pt27 1 0.85177553 0.14822447 0.25000000 1.0
Pt Pt28 1 0.85236871 0.85335620 0.75010473 1.0
Pt Pt29 1 0.14664380 0.14763129 0.74989527 1.0
Pt Pt30 1 0.14742244 0.85257756 0.25000000 1.0
Pt Pt31 1 0.64940357 0.35059643 0.75000000 1.0
