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Nd4GaSi

Alexandria ALEX

Alex-ID: agm005878124 · Space group: P4/mcc (#124)

Alexandria Database API

Basic Information

Formula
Nd4GaSi
Alex-ID
agm005878124
Elements
3
Sites
12
Space group
P4/mcc (#124)
Crystal system
tetragonal
Volume
351.31
ų
Cell a
6.6726
Å
Cell b
7.2560
Å
Cell c
7.2560
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4GaSi
Nd
8.00 · 66.7%
Ga
2.00 · 16.7%
Si
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1019
eV/atom
Formation energy
-0.3664
eV/atom
Corrected total energy
-59.4801
eV
Raw total energy
-59.4801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
18.4975
Total magnetisation
1.3550
μB

Additional Information

Prototype ID

ABC4_150_spg124

Decomposition

Nd5Ga3 Nd5GaSi2 Nd

Computed at

2023-07-31 08:19:40.400357

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: agm005878124).

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 agm005878124
data_agm005878124
_cell_length_a     6.67255
_cell_length_b     7.25600
_cell_length_c     7.25600
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       351.30677
_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 0.00000 0.16879 0.67725 1.00000
  Nd2 Nd 0.00000 0.83121 0.32275 1.00000
  Nd3 Nd 0.00000 0.32275 0.16879 1.00000
  Nd4 Nd 0.00000 0.67725 0.83121 1.00000
  Nd5 Nd 0.50000 0.83121 0.67725 1.00000
  Nd6 Nd 0.50000 0.16879 0.32275 1.00000
  Nd7 Nd 0.50000 0.67725 0.16879 1.00000
  Nd8 Nd 0.50000 0.32275 0.83121 1.00000
  Ga1 Ga 0.25000 0.50000 0.50000 1.00000
  Ga2 Ga 0.75000 0.50000 0.50000 1.00000
  Si1 Si 0.25000 0.00000 0.00000 1.00000
  Si2 Si 0.75000 0.00000 0.00000 1.00000
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