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Nd2MgAl3Ga4

Alexandria ALEX

Alex-ID: agm004534232 · Space group: P-4m2 (#115)

Basic Information

Formula
Nd2MgAl3Ga4
Alex-ID
agm004534232
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
207.62
ų
Cell a
4.3534
Å
Cell b
4.3534
Å
Cell c
10.9551
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2MgAl3Ga4
Nd
2.00 · 20.0%
Mg
1.00 · 10.0%
Al
3.00 · 30.0%
Ga
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0456
eV/atom
Formation energy
-0.4068
eV/atom
Corrected total energy
-38.5615
eV
Raw total energy
-38.5615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3752
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

NdAlGa2 MgAl19 Mg2Ga NdAl3

Computed at

2022-06-21 08:23:38.343376

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: agm004534232).

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 agm004534232
data_agm004534232
_cell_length_a     4.35336
_cell_length_b     4.35336
_cell_length_c     10.95511
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       207.61856
_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 0.50000 0.00000 0.23850 1.00000
  Nd2 Nd 0.00000 0.50000 0.76150 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.86954 1.00000
  Al3 Al 0.00000 0.50000 0.13046 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Ga3 Ga 0.50000 0.00000 0.64350 1.00000
  Ga4 Ga 0.00000 0.50000 0.35650 1.00000
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