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Nd6GaSi2

Alexandria ALEX

Alex-ID: agm005695622 · Space group: Immm (#71)

Basic Information

Formula
Nd6GaSi2
Alex-ID
agm005695622
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
512.44
ų
Cell a
8.7360
Å
Cell b
8.7360
Å
Cell c
8.7360
Å
α angle
107.22
°
β angle
109.47
°
γ angle
111.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6GaSi2
Nd
12.00 · 66.7%
Ga
2.00 · 11.1%
Si
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-0.4801
eV/atom
Corrected total energy
-93.6606
eV
Raw total energy
-93.6606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
13.8193
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_160_spg71

Decomposition

Nd5GaSi2 Nd

Computed at

2023-07-09 13:38:02.495948

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: agm005695622).

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 agm005695622
data_agm005695622
_cell_length_a     8.73603
_cell_length_b     8.73603
_cell_length_c     8.73603
_cell_angle_alpha  107.22142
_cell_angle_beta   109.46904
_cell_angle_gamma  111.75493
_cell_volume       512.43669
_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 0.55281 0.73212 0.82069 1.00000
  Nd2 Nd 0.44719 0.26788 0.17931 1.00000
  Nd3 Nd 0.08857 0.26788 0.82069 1.00000
  Nd4 Nd 0.91143 0.73212 0.17931 1.00000
  Nd5 Nd 0.79987 0.75412 0.55399 1.00000
  Nd6 Nd 0.20013 0.24588 0.44601 1.00000
  Nd7 Nd 0.20013 0.75412 0.95425 1.00000
  Nd8 Nd 0.79987 0.24588 0.04575 1.00000
  Nd9 Nd 0.70874 0.38474 0.67600 1.00000
  Nd10 Nd 0.29126 0.61526 0.32400 1.00000
  Nd11 Nd 0.29126 0.96726 0.67600 1.00000
  Nd12 Nd 0.70874 0.03274 0.32400 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.38590 0.88590 1.00000
  Si2 Si 0.50000 0.61410 0.11410 1.00000
  Si3 Si 0.62741 0.00000 0.62741 1.00000
  Si4 Si 0.37259 1.00000 0.37259 1.00000
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