Nd20Ir3Ru8Au
高熵材料 HEAMP-ID: mp-3293491 · Space group: C2 (#5)
Basic Information
Formula
Nd20Ir3Ru8Au
MP-ID
mp-3293491
Elements
4
Sites
32
Density
8.9915
g/cm³
Volume
824.96
ų
Cell a
11.1645
Å
Cell b
11.1645
Å
Cell c
6.6185
Å
α Angle
89.87
°
β Angle
89.87
°
γ Angle
89.91
°
Space Group
C2
Point Group
2
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
No
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 |
|---|---|---|---|
| 11.20 | 7.9007 | 5.7 | (1,1,0) |
| 11.22 | 7.8882 | 5.5 | (1,-1,0) |
| 15.55 | 5.6988 | 3.0 | (1,0,1) |
| 15.58 | 5.6877 | 3.3 | (1,0,-1) |
| 15.88 | 5.5822 | 2.2 | (2,0,0) |
| 22.26 | 3.9933 | 9.4 | (2,1,1) |
| 22.30 | 3.9862 | 8.2 | (2,-1,1) |
| 22.30 | 3.9862 | 8.2 | (1,-2,-1) |
| 22.32 | 3.9824 | 15.4 | (2,-1,-1) |
| 22.33 | 3.9818 | 8.4 | (2,1,-1) |
| 22.51 | 3.9504 | 7.2 | (2,2,0) |
| 25.21 | 3.5322 | 4.3 | (3,1,0) |
| 25.24 | 3.5288 | 2.1 | (3,-1,0) |
| 26.94 | 3.3093 | 2.1 | (0,0,2) |
| 27.47 | 3.2469 | 3.2 | (3,0,1) |
| 27.47 | 3.2469 | 3.2 | (0,3,1) |
| 27.52 | 3.2408 | 6.8 | (3,0,-1) |
| 28.11 | 3.1747 | 20.8 | (1,0,2) |
| 28.14 | 3.1709 | 29.2 | (1,0,-2) |
| 28.61 | 3.1198 | 45.0 | (3,1,1) |
| 28.65 | 3.1157 | 45.7 | (3,-1,1) |
| 28.68 | 3.1125 | 31.2 | (3,1,-1) |
| 28.69 | 3.1121 | 37.2 | (3,-1,-1) |
| 29.27 | 3.0516 | 6.1 | (1,-1,2) |
Energy Properties
Formation Energy/atom
-0.40150
eV/atom
Energy/atom
-31.63336
eV/atom
Energy above Hull
0.0001
eV/atom
Uncorrected Energy
-31.6334
eV/atom
Volume/atom
25.78
ų
c/a Ratio
0.5928
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0012
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nd · 0.625
Element Family
Lanthanide
Solute Fraction
0.375
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9705
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.0691
J/mol·K
Ω Parameter
0.4177
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.488%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5300
smaller = more stable mixing
VEC
5.063
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-34.014
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7001
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293491
Reference Citation
The crystal structure and related material properties of Nd20Ir3Ru8Au were obtained from the Materials Project database (MP-ID: mp-3293491, 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_Nd20Ir3Ru8Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.16447039
_cell_length_b 11.16446936
_cell_length_c 6.61853212
_cell_angle_alpha 89.87218027
_cell_angle_beta 89.87217723
_cell_angle_gamma 89.90879562
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd20Ir3Ru8Au
_chemical_formula_sum 'Nd20 Ir3 Ru8 Au1'
_cell_volume 824.96435732
_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 0.08643121 0.28851015 0.11222412 1.0
Nd Nd1 1 0.79283838 0.41135437 0.11419143 1.0
Nd Nd2 1 0.20592478 0.57651891 0.11766687 1.0
Nd Nd3 1 0.90382561 0.70383345 0.11362322 1.0
Nd Nd4 1 0.42348109 0.79407522 0.38233313 1.0
Nd Nd5 1 0.58864563 0.20716162 0.38580857 1.0
Nd Nd6 1 0.29616655 0.09617439 0.38637678 1.0
Nd Nd7 1 0.71148985 0.91356879 0.38777588 1.0
Nd Nd8 1 0.41024359 0.20957417 0.88841249 1.0
Nd Nd9 1 0.70373336 0.08958299 0.88516296 1.0
Nd Nd10 1 0.30087759 0.91582001 0.86768947 1.0
Nd Nd11 1 0.59178433 0.79346754 0.88800092 1.0
Nd Nd12 1 0.08417999 0.69912241 0.63231053 1.0
Nd Nd13 1 0.91041701 0.29626664 0.61483704 1.0
Nd Nd14 1 0.20653246 0.40821567 0.61199908 1.0
Nd Nd15 1 0.79042583 0.58975641 0.61158751 1.0
Nd Nd16 1 0.99591368 0.00073767 0.99627707 1.0
Nd Nd17 1 0.49975781 0.50146725 0.99988776 1.0
Nd Nd18 1 0.49853275 0.50024219 0.50011224 1.0
Nd Nd19 1 0.99926233 0.00408632 0.50372293 1.0
Ir Ir20 1 0.84501261 0.15498739 0.25000000 1.0
Ir Ir21 1 0.34431888 0.65568112 0.75000000 1.0
Ir Ir22 1 0.65328929 0.34671071 0.75000000 1.0
Ru Ru23 1 0.35006452 0.35079415 0.24961605 1.0
Ru Ru24 1 0.64920585 0.64993548 0.25038395 1.0
Ru Ru25 1 0.14753903 0.14692467 0.74938376 1.0
Ru Ru26 1 0.85307533 0.85246097 0.75061624 1.0
Ru Ru27 1 0.99925263 0.50016943 0.37336170 1.0
Ru Ru28 1 0.49983057 0.00074737 0.12663830 1.0
Ru Ru29 1 0.50059647 0.00110837 0.62452047 1.0
Ru Ru30 1 0.99889163 0.49940353 0.87547953 1.0
Au Au31 1 0.15846532 0.84153468 0.25000000 1.0
