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NdMg2Ga

Alexandria ALEX

Alex-ID: agm005773176 · Space group: Cmcm (#63)

Basic Information

Formula
NdMg2Ga
Alex-ID
agm005773176
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
190.72
ų
Cell a
4.6345
Å
Cell b
5.9701
Å
Cell c
7.4778
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdMg2Ga
Nd
2.00 · 25.0%
Mg
4.00 · 50.0%
Ga
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0544
eV/atom
Formation energy
-0.3129
eV/atom
Corrected total energy
-24.4849
eV
Raw total energy
-24.4849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0415
eV
DOS at Fermi level
2.2160
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9172_spg8

Decomposition

NdMgGa Mg

Computed at

2023-07-12 05:48:46.041258

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005773176).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005773176
data_agm005773176
_cell_length_a     4.63448
_cell_length_b     5.97008
_cell_length_c     7.47783
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.80917
_cell_volume       190.71917
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Nd1 Nd 0.92271 0.84592 0.25000 1.00000
  Nd2 Nd 0.07729 0.15408 0.75000 1.00000
  Mg1 Mg 0.36270 0.72631 0.55428 1.00000
  Mg2 Mg 0.63730 0.27369 0.44572 1.00000
  Mg3 Mg 0.36270 0.72631 0.94572 1.00000
  Mg4 Mg 0.63730 0.27369 0.05428 1.00000
  Ga1 Ga 0.79123 0.58203 0.75000 1.00000
  Ga2 Ga 0.20877 0.41797 0.25000 1.00000
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