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Nd5Si2Bi

Alexandria ALEX

Alex-ID: agm003477321 · Space group: I4/mcm (#140)

Basic Information

Formula
Nd5Si2Bi
Alex-ID
agm003477321
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
462.21
ų
Cell a
7.9714
Å
Cell b
7.9714
Å
Cell c
9.2023
Å
α angle
115.67
°
β angle
115.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Si2Bi
Nd
10.00 · 62.5%
Si
4.00 · 25.0%
Bi
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6516
eV/atom
Corrected total energy
-87.6033
eV
Raw total energy
-87.6033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
19.0534
Total magnetisation
3.9079
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

Nd5Si2Bi

Computed at

2022-02-23 03:13:21.529702

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: agm003477321).

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 agm003477321
data_agm003477321
_cell_length_a     7.97137
_cell_length_b     7.97137
_cell_length_c     9.20226
_cell_angle_alpha  115.66574
_cell_angle_beta   115.66574
_cell_angle_gamma  90.00000
_cell_volume       462.20652
_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 0.53141 0.69448 0.72589 1.00000
  Nd2 Nd 0.80552 0.96859 0.27411 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Nd4 Nd 0.50000 0.50000 0.00000 1.00000
  Nd5 Nd 0.19448 0.03141 0.72589 1.00000
  Nd6 Nd 0.69448 0.19448 0.72589 1.00000
  Nd7 Nd 0.03141 0.53141 0.72589 1.00000
  Nd8 Nd 0.30552 0.80552 0.27411 1.00000
  Nd9 Nd 0.96859 0.46859 0.27411 1.00000
  Nd10 Nd 0.46859 0.30552 0.27411 1.00000
  Si1 Si 0.12456 0.37544 0.00000 1.00000
  Si2 Si 0.62456 0.12456 1.00000 1.00000
  Si3 Si 0.37544 0.87544 0.00000 1.00000
  Si4 Si 0.87544 0.62456 1.00000 1.00000
  Bi1 Bi 0.75000 0.75000 0.50000 1.00000
  Bi2 Bi 0.25000 0.25000 0.50000 1.00000
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