Nd4Ga24CoIr
High-Entropy Materials HEAMP-ID: mp-3294272 · Space group: P-42m (#111)
Basic Information
Formula
Nd4Ga24CoIr
MP-ID
mp-3294272
Elements
4
Sites
30
Density
7.4008
g/cm³
Volume
561.26
ų
Cell a
6.0279
Å
Cell b
6.0279
Å
Cell c
15.4468
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P-42m
Point Group
-42m
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 |
|---|---|---|---|
| 5.72 | 15.4468 | 40.6 | (0,0,1) |
| 14.70 | 6.0279 | 2.3 | (1,0,0) |
| 15.78 | 5.6154 | 4.6 | (1,0,1) |
| 18.67 | 4.7519 | 3.6 | (1,0,2) |
| 20.84 | 4.2623 | 15.8 | (1,1,0) |
| 21.63 | 4.1088 | 10.3 | (1,1,1) |
| 22.71 | 3.9151 | 2.1 | (1,0,3) |
| 23.03 | 3.8617 | 1.5 | (0,0,4) |
| 23.84 | 3.7318 | 1.1 | (1,1,2) |
| 27.43 | 3.2517 | 1.9 | (1,0,4) |
| 28.90 | 3.0894 | 6.0 | (0,0,5) |
| 29.64 | 3.0139 | 12.3 | (2,0,0) |
| 31.25 | 2.8618 | 83.3 | (1,1,4) |
| 31.87 | 2.8077 | 100.0 | (2,0,2) |
| 32.57 | 2.7493 | 2.6 | (1,0,5) |
| 33.23 | 2.6957 | 1.7 | (2,1,0) |
| 33.75 | 2.6556 | 7.7 | (2,1,1) |
| 34.48 | 2.6011 | 3.7 | (2,0,3) |
| 34.85 | 2.5745 | 12.2 | (0,0,6) |
| 35.26 | 2.5452 | 15.6 | (2,1,2) |
| 35.90 | 2.5014 | 4.8 | (1,1,5) |
| 37.66 | 2.3882 | 18.3 | (2,1,3) |
| 37.87 | 2.3760 | 43.0 | (2,0,4) |
| 38.01 | 2.3676 | 1.4 | (1,0,6) |
Energy Properties
Formation Energy/atom
-0.45188
eV/atom
Energy/atom
-15.71496
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.7150
eV/atom
Volume/atom
18.71
ų
c/a Ratio
2.5626
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0004
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
Ga · 0.800
Element Family
PostTransition-Noble
Solute Fraction
0.200
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.6739
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
5.6029
J/mol·K
Ω Parameter
0.2467
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.174%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2442
smaller = more stable mixing
VEC
3.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-12.843
kJ/mol; negative = exothermic mixing
Entropy Norm
0.4861
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294272
Reference Citation
The crystal structure and related material properties of Nd4Ga24CoIr were obtained from the Materials Project database (MP-ID: mp-3294272, 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_Nd4Ga24CoIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02785302
_cell_length_b 6.02785302
_cell_length_c 15.44679388
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd4Ga24CoIr
_chemical_formula_sum 'Nd4 Ga24 Co1 Ir1'
_cell_volume 561.25944086
_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 0.50000000 0.00000000 0.24087022 1.0
Nd Nd1 1 0.50000000 0.00000000 0.75912978 1.0
Nd Nd2 1 0.00000000 0.50000000 0.76291937 1.0
Nd Nd3 1 0.00000000 0.50000000 0.23708063 1.0
Ga Ga4 1 0.32869983 0.82869983 0.43163583 1.0
Ga Ga5 1 0.67130017 0.17130017 0.43163583 1.0
Ga Ga6 1 0.32869983 0.17130017 0.56836417 1.0
Ga Ga7 1 0.67130017 0.82869983 0.56836417 1.0
Ga Ga8 1 0.17025819 0.67025819 0.56922792 1.0
Ga Ga9 1 0.82974181 0.32974181 0.56922792 1.0
Ga Ga10 1 0.82974181 0.67025819 0.43077208 1.0
Ga Ga11 1 0.17025819 0.32974181 0.43077208 1.0
Ga Ga12 1 0.25808726 0.75808726 0.91593772 1.0
Ga Ga13 1 0.74191274 0.24191274 0.91593772 1.0
Ga Ga14 1 0.25808726 0.24191274 0.08406228 1.0
Ga Ga15 1 0.74191274 0.75808726 0.08406228 1.0
Ga Ga16 1 0.25759941 0.75759941 0.08404471 1.0
Ga Ga17 1 0.74240059 0.24240059 0.08404471 1.0
Ga Ga18 1 0.74240059 0.75759941 0.91595529 1.0
Ga Ga19 1 0.25759941 0.24240059 0.91595529 1.0
Ga Ga20 1 0.50000000 0.50000000 0.34562739 1.0
Ga Ga21 1 0.50000000 0.50000000 0.65437261 1.0
Ga Ga22 1 0.00000000 0.00000000 0.65437261 1.0
Ga Ga23 1 0.00000000 0.00000000 0.34562739 1.0
Ga Ga24 1 0.50000000 0.50000000 0.18694267 1.0
Ga Ga25 1 0.50000000 0.50000000 0.81305733 1.0
Ga Ga26 1 0.00000000 0.00000000 0.81305733 1.0
Ga Ga27 1 0.00000000 0.00000000 0.18694267 1.0
Co Co28 1 0.50000000 0.00000000 0.00000000 1.0
Ir Ir29 1 0.00000000 0.50000000 0.00000000 1.0
