Basic Information
Formula
NdMgGa
MP-ID
mp-11155
Elements
3
Sites
9
Density
5.4520
g/cm³
Volume
217.71
ų
Cell a
7.4418
Å
Cell b
7.4418
Å
Cell c
4.5394
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 13.74 | 6.4448 | 12.8 | (1,0,-1,0) |
| 13.74 | 6.4448 | 6.4 | (1,-1,0,0) |
| 19.56 | 4.5394 | 33.9 | (0,0,0,1) |
| 23.92 | 3.7209 | 33.4 | (2,-1,-1,0) |
| 27.68 | 3.2224 | 29.8 | (2,0,-2,0) |
| 27.68 | 3.2224 | 14.9 | (2,-2,0,0) |
| 31.08 | 2.8777 | 39.0 | (1,1,-2,1) |
| 31.08 | 2.8777 | 78.0 | (2,-1,-1,1) |
| 34.12 | 2.6276 | 100.0 | (2,0,-2,1) |
| 34.12 | 2.6276 | 50.0 | (2,-2,0,1) |
| 36.90 | 2.4359 | 12.2 | (2,1,-3,0) |
| 36.90 | 2.4359 | 24.4 | (3,-1,-2,0) |
| 39.71 | 2.2697 | 37.9 | (0,0,0,2) |
| 42.06 | 2.1483 | 21.8 | (3,0,-3,0) |
| 42.10 | 2.1464 | 15.6 | (3,-1,-2,1) |
| 42.10 | 2.1464 | 7.8 | (3,-2,-1,1) |
| 42.21 | 2.1408 | 2.5 | (1,0,-1,2) |
| 46.89 | 1.9377 | 11.2 | (2,-1,-1,2) |
| 48.96 | 1.8605 | 4.2 | (2,2,-4,0) |
| 48.96 | 1.8605 | 8.3 | (4,-2,-2,0) |
| 49.10 | 1.8556 | 18.7 | (2,0,-2,2) |
| 51.10 | 1.7875 | 20.1 | (4,-1,-3,0) |
| 51.10 | 1.7875 | 10.0 | (4,-3,-1,0) |
| 53.21 | 1.7215 | 1.6 | (4,-2,-2,1) |
Energy Properties
Formation Energy/atom
-0.47872
eV/atom
Energy/atom
-3.62096
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.5658
eV/atom
Volume/atom
24.19
ų
c/a Ratio
0.6100
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
54.881
GPa
GVRH
39.928
GPa
Young's Modulus E
96.405
GPa
Poisson Ratio ν
0.207
Pugh Ratio K/G
1.374
Vickers Hardness Est.
8.916
GPa
Ductility
Ductile
Anisotropy
0.409
Lame λ
28.262
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nd · 0.333
Element Family
Lanthanide
Solute Fraction
0.667
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.4090
Homogeneous Poisson ν
0.2070
Debye Temperature
307.7
K
Sound Velocity
2,989.9
m/s
Homogeneity
0.2070
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-11155
Reference Citation
The crystal structure and related material properties of NdMgGa were obtained from the Materials Project database (MP-ID: mp-11155, 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_NdMgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44179456
_cell_length_b 7.44179448
_cell_length_c 4.53936192
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999130
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdMgGa
_chemical_formula_sum 'Nd3 Mg3 Ga3'
_cell_volume 217.71122851
_cell_formula_units_Z 3
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 0.42328114 -0.00000000 1.0
Nd Nd1 1 0.57671886 0.57671886 -0.00000000 1.0
Nd Nd2 1 0.42328114 0.00000000 0.00000000 1.0
Mg Mg3 1 -0.00000000 0.75729187 0.50000000 1.0
Mg Mg4 1 0.24270813 0.24270813 0.50000000 1.0
Mg Mg5 1 0.75729187 -0.00000000 0.50000000 1.0
Ga Ga6 1 0.66666700 0.33333300 0.50000000 1.0
Ga Ga7 1 0.33333300 0.66666700 0.50000000 1.0
Ga Ga8 1 -0.00000000 -0.00000000 0.00000000 1.0
