Nd4Al18GaIr5
High-Entropy Materials HEAMP-ID: mp-3292832 · Space group: C2/m (#12)
Basic Information
Formula
Nd4Al18GaIr5
MP-ID
mp-3292832
Elements
4
Sites
28
Density
7.2140
g/cm³
Volume
481.87
ų
Cell a
7.6062
Å
Cell b
7.6062
Å
Cell c
9.5431
Å
α Angle
89.84
°
β Angle
89.84
°
γ Angle
119.22
°
Space Group
C2/m
Point Group
2/m
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 |
|---|---|---|---|
| 9.27 | 9.5430 | 8.3 | (0,0,0,1) |
| 13.50 | 6.5610 | 24.6 | (1,-1,0,0) |
| 16.23 | 5.4619 | 1.3 | (1,0,-1,1) |
| 16.30 | 5.4374 | 31.7 | (1,0,-1,-1) |
| 16.40 | 5.4065 | 5.5 | (1,-1,0,1) |
| 18.60 | 4.7715 | 31.4 | (0,0,0,2) |
| 22.90 | 3.8834 | 7.2 | (1,0,-1,2) |
| 23.01 | 3.8658 | 9.5 | (1,0,-1,-2) |
| 23.11 | 3.8481 | 32.6 | (1,1,-2,0) |
| 23.39 | 3.8028 | 59.2 | (2,-1,-1,0) |
| 24.90 | 3.5757 | 6.0 | (1,1,-2,1) |
| 25.00 | 3.5620 | 18.4 | (1,1,-2,-1) |
| 25.19 | 3.5360 | 33.6 | (2,-1,-1,1) |
| 25.23 | 3.5293 | 5.0 | (1,-2,1,1) |
| 25.23 | 3.5293 | 5.0 | (2,-1,-1,-1) |
| 27.18 | 3.2805 | 10.7 | (2,-2,0,0) |
| 28.05 | 3.1810 | 1.0 | (0,0,0,3) |
| 28.43 | 3.1397 | 10.1 | (2,0,-2,1) |
| 28.78 | 3.1023 | 1.1 | (2,-2,0,1) |
| 29.75 | 3.0035 | 50.2 | (1,1,-2,2) |
| 29.91 | 2.9873 | 48.5 | (1,1,-2,-2) |
| 30.01 | 2.9778 | 52.4 | (1,-2,1,-2) |
| 30.01 | 2.9778 | 52.4 | (2,-1,-1,2) |
| 30.09 | 2.9699 | 100.0 | (2,-1,-1,-2) |
Energy Properties
Formation Energy/atom
-0.84238
eV/atom
Energy/atom
-19.13128
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.1313
eV/atom
Volume/atom
17.21
ų
c/a Ratio
1.2546
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0006
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
Al · 0.643
Element Family
PostTransition-Noble
Solute Fraction
0.357
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9887
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2198
J/mol·K
Ω Parameter
0.4022
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.573%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3051
smaller = more stable mixing
VEC
4.071
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-26.269
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7132
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292832
Reference Citation
The crystal structure and related material properties of Nd4Al18GaIr5 were obtained from the Materials Project database (MP-ID: mp-3292832, 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_Nd4Al18GaIr5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60623571
_cell_length_b 7.60623665
_cell_length_c 9.54312694
_cell_angle_alpha 89.83893287
_cell_angle_beta 89.83893336
_cell_angle_gamma 119.21553508
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd4Al18GaIr5
_chemical_formula_sum 'Nd4 Al18 Ga1 Ir5'
_cell_volume 481.87373535
_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 0.99539439 0.67924132 0.24837001 1.0
Nd Nd1 1 0.00460561 0.32075868 0.75162999 1.0
Nd Nd2 1 0.67924132 0.99539439 0.24837001 1.0
Nd Nd3 1 0.32075868 0.00460561 0.75162999 1.0
Al Al4 1 0.14326583 0.14326583 0.26249882 1.0
Al Al5 1 0.85673417 0.85673417 0.73750118 1.0
Al Al6 1 0.00633614 0.35061217 0.07810432 1.0
Al Al7 1 0.99366386 0.64938783 0.92189568 1.0
Al Al8 1 0.99906870 0.66322080 0.56811963 1.0
Al Al9 1 0.33677920 0.00093130 0.43188037 1.0
Al Al10 1 0.00093130 0.33677920 0.43188037 1.0
Al Al11 1 0.66322080 0.99906870 0.56811963 1.0
Al Al12 1 0.64938783 0.99366386 0.92189568 1.0
Al Al13 1 0.35061217 0.00633614 0.07810432 1.0
Al Al14 1 0.33390999 0.33390999 0.54348001 1.0
Al Al15 1 0.66609001 0.66609001 0.45651999 1.0
Al Al16 1 0.65117907 0.65117907 0.05873082 1.0
Al Al17 1 0.34882093 0.34882093 0.94126918 1.0
Al Al18 1 0.33953605 0.55061356 0.25284231 1.0
Al Al19 1 0.66046395 0.44938644 0.74715769 1.0
Al Al20 1 0.55061356 0.33953605 0.25284231 1.0
Al Al21 1 0.44938644 0.66046395 0.74715769 1.0
Ga Ga22 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir23 1 0.67123873 0.32876127 1.00000000 1.0
Ir Ir24 1 0.32876127 0.67123873 0.00000000 1.0
Ir Ir25 1 0.32884189 0.67115811 0.50000000 1.0
Ir Ir26 1 0.67115811 0.32884189 0.50000000 1.0
Ir Ir27 1 0.00000000 0.00000000 0.50000000 1.0
