Basic Information
Formula
Nd3GaN
MP-ID
mp-636273
Elements
3
Sites
5
Density
5.1404
g/cm³
Volume
166.83
ų
Cell a
5.5051
Å
Cell b
5.5051
Å
Cell c
5.5051
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 20)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 16.10 | 5.5051 | 83.0 | (1,0,0) |
| 22.85 | 3.8927 | 5.5 | (1,1,0) |
| 28.07 | 3.1784 | 100.0 | (1,1,1) |
| 32.53 | 2.7525 | 99.0 | (2,0,0) |
| 36.50 | 2.4619 | 44.8 | (2,1,0) |
| 40.12 | 2.2474 | 2.8 | (2,1,1) |
| 46.67 | 1.9463 | 71.8 | (2,2,0) |
| 49.68 | 1.8350 | 23.5 | (3,0,0) |
| 52.57 | 1.7409 | 1.4 | (3,1,0) |
| 55.35 | 1.6598 | 44.5 | (3,1,1) |
| 58.04 | 1.5892 | 24.8 | (2,2,2) |
| 60.65 | 1.5268 | 10.4 | (3,2,0) |
| 63.20 | 1.4713 | 1.7 | (3,2,1) |
| 68.13 | 1.3763 | 11.4 | (4,0,0) |
| 70.53 | 1.3352 | 13.2 | (3,2,2) |
| 75.24 | 1.2630 | 17.8 | (3,3,1) |
| 77.55 | 1.2310 | 31.4 | (4,2,0) |
| 79.84 | 1.2013 | 9.4 | (4,2,1) |
| 86.64 | 1.1237 | 24.1 | (4,2,2) |
| 88.88 | 1.1010 | 4.6 | (4,3,0) |
Energy Properties
Formation Energy/atom
0.78907
eV/atom
Energy/atom
-20.97604
eV/atom
Energy above Hull
1.7339
eV/atom
Uncorrected Energy
-4.1809
eV/atom
Volume/atom
33.37
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
0.0007
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
38.830
GPa
GVRH
10.717
GPa
Young's Modulus E
29.442
GPa
Poisson Ratio ν
0.374
Pugh Ratio K/G
3.623
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
23.425
Lame λ
31.685
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nd · 0.600
Element Family
Lanthanide
Solute Fraction
0.400
Interstitial Fraction
0.200
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
0.0929
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
28.460%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7400
smaller = more stable mixing
VEC
3.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-72.382
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-636273
Reference Citation
The crystal structure and related material properties of Nd3GaN were obtained from the Materials Project database (MP-ID: mp-636273, 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_Nd3GaN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50505900
_cell_length_b 5.50505900
_cell_length_c 5.50505900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3GaN
_chemical_formula_sum 'Nd3 Ga1 N1'
_cell_volume 166.83452667
_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 0.00000000 0.00000000 0.50000000 1.0
Nd Nd1 1 0.00000000 0.50000000 0.00000000 1.0
Nd Nd2 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1.0
N N4 1 0.50000000 0.50000000 0.50000000 1.0
