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Nd2GaSi

Alexandria ALEX

Alex-ID: agm014610883 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
Nd2GaSi
Alex-ID
agm014610883
Elements
3
Sites
8
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
202.30
ų
Cell a
4.0731
Å
Cell b
5.9816
Å
Cell c
8.3035
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2GaSi
Nd
4.00 · 50.0%
Ga
2.00 · 25.0%
Si
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-0.6906
eV/atom
Corrected total energy
-41.5188
eV
Raw total energy
-41.5188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
7.3178
Total magnetisation
0.0139
μB

Additional Information

Prototype ID

ABC2_538_spg26

Decomposition

Nd2GaSi

Computed at

2024-12-30 02:30:42

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: agm014610883).

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 agm014610883
data_agm014610883
_cell_length_a     4.07309
_cell_length_b     5.98159
_cell_length_c     8.30349
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       202.30282
_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 0.13066 0.67998 1.00000
  Nd2 Nd 0.50000 0.86934 0.17998 1.00000
  Nd3 Nd 0.00000 0.35998 0.32154 1.00000
  Nd4 Nd 0.00000 0.64002 0.82154 1.00000
  Ga1 Ga 0.50000 0.62403 0.53407 1.00000
  Ga2 Ga 0.50000 0.37597 0.03407 1.00000
  Si1 Si 0.00000 0.87034 0.46462 1.00000
  Si2 Si 0.00000 0.12966 0.96462 1.00000
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