Basic Information
Formula
Nd2GaIr2
MP-ID
mp-3250720
Elements
3
Sites
5
Density
11.4553
g/cm³
Volume
107.65
ų
Cell a
5.6846
Å
Cell b
5.6846
Å
Cell c
5.6846
Å
α Angle
137.01
°
β Angle
117.77
°
γ Angle
78.62
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 18.16 | 4.8857 | 2.4 | (0,1,-1) |
| 20.19 | 4.3984 | 29.3 | (1,1,-1) |
| 23.63 | 3.7650 | 35.1 | (1,0,-1) |
| 26.22 | 3.3983 | 12.2 | (1,-1,0) |
| 26.22 | 3.3983 | 12.2 | (0,0,1) |
| 33.32 | 2.6892 | 52.6 | (2,0,-1) |
| 33.32 | 2.6892 | 17.5 | (1,1,0) |
| 34.18 | 2.6237 | 28.3 | (1,2,-2) |
| 36.79 | 2.4429 | 73.4 | (0,2,-2) |
| 37.51 | 2.3978 | 37.3 | (2,1,-2) |
| 37.51 | 2.3978 | 37.3 | (1,2,-1) |
| 38.89 | 2.3160 | 100.0 | (1,-2,1) |
| 38.89 | 2.3160 | 33.3 | (1,0,1) |
| 41.04 | 2.1992 | 26.2 | (2,2,-2) |
| 43.45 | 2.0829 | 45.2 | (1,-1,-1) |
| 48.35 | 1.8825 | 3.1 | (2,0,-2) |
| 48.35 | 1.8825 | 3.1 | (0,2,0) |
| 49.04 | 1.8576 | 7.5 | (0,3,-2) |
| 49.04 | 1.8576 | 2.5 | (2,1,0) |
| 51.57 | 1.7723 | 3.8 | (2,-2,1) |
| 51.57 | 1.7723 | 3.8 | (1,-1,2) |
| 51.94 | 1.7605 | 5.5 | (1,3,-3) |
| 54.44 | 1.6854 | 4.7 | (2,3,-3) |
| 55.93 | 1.6439 | 6.8 | (1,-3,2) |
Energy Properties
Formation Energy/atom
-0.83928
eV/atom
Energy/atom
-35.83878
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-35.8388
eV/atom
Volume/atom
21.53
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
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 · 0.400
Element Family
Lanthanide
Solute Fraction
0.600
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
0.3883
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.554%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4773
smaller = more stable mixing
VEC
5.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-37.837
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3250720
Reference Citation
The crystal structure and related material properties of Nd2GaIr2 were obtained from the Materials Project database (MP-ID: mp-3250720, 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_Nd2GaIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68454693
_cell_length_b 5.68454703
_cell_length_c 5.68454706
_cell_angle_alpha 137.01012267
_cell_angle_beta 117.76822654
_cell_angle_gamma 78.61678950
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2GaIr2
_chemical_formula_sum 'Nd2 Ga1 Ir2'
_cell_volume 107.65215208
_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 0.30306568 0.80306568 0.50000000 1.0
Nd Nd1 1 0.69693432 0.19693432 0.50000000 1.0
Ga Ga2 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir3 1 0.74185718 0.50000000 0.24185718 1.0
Ir Ir4 1 0.25814282 0.50000000 0.75814282 1.0
