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NdSi2

Alexandria ALEX

Alex-ID: agm005462876 · Space group: Fd-3m (#227)

Basic Information

Formula
NdSi2
Alex-ID
agm005462876
Elements
2
Sites
6
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
115.49
ų
Cell a
5.4661
Å
Cell b
5.4661
Å
Cell c
5.4661
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSi2
Nd
2.00 · 33.3%
Si
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3125
eV/atom
Formation energy
-0.3006
eV/atom
Corrected total energy
-33.0406
eV
Raw total energy
-33.0406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3303
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2_1_spg227

Decomposition

Nd4Si7 Si

Computed at

2023-03-21 22:23:39.690420

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: agm005462876).

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 agm005462876
data_agm005462876
_cell_length_a     5.46615
_cell_length_b     5.46615
_cell_length_c     5.46615
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       115.48583
_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 0.50000 0.50000 1.00000
  Nd2 Nd 0.75000 0.75000 0.75000 1.00000
  Si1 Si 0.12500 0.12500 0.12500 1.00000
  Si2 Si 0.12500 0.62500 0.12500 1.00000
  Si3 Si 0.12500 0.12500 0.62500 1.00000
  Si4 Si 0.62500 0.12500 0.12500 1.00000
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