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Nd3SiBi2

Alexandria ALEX

Alex-ID: agm036626994 · Space group: C2/m (#12)

Basic Information

Formula
Nd3SiBi2
Alex-ID
agm036626994
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.50
ų
Cell a
7.7431
Å
Cell b
7.7431
Å
Cell c
7.8407
Å
α angle
80.52
°
β angle
99.48
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3SiBi2
Nd
6.00 · 50.0%
Si
2.00 · 16.7%
Bi
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1189
eV/atom
Formation energy
-0.7662
eV/atom
Corrected total energy
-64.1988
eV
Raw total energy
-64.1988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
6.5660
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1716_spg2

Decomposition

NdSi NdBi

Computed at

2025-04-14 08:12:24

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: agm036626994).

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 agm036626994
data_agm036626994
_cell_length_a     7.74306
_cell_length_b     7.74306
_cell_length_c     7.84071
_cell_angle_alpha  80.52347
_cell_angle_beta   99.47653
_cell_angle_gamma  60.02077
_cell_volume       384.50013
_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 0.72802 0.27198 0.22860 1.00000
  Nd2 Nd 0.27198 0.72802 0.77140 1.00000
  Nd3 Nd 0.07825 0.57370 0.23480 1.00000
  Nd4 Nd 0.42630 0.92175 0.23480 1.00000
  Nd5 Nd 0.57370 0.07825 0.76520 1.00000
  Nd6 Nd 0.92175 0.42630 0.76520 1.00000
  Si1 Si 0.66790 0.66790 0.00000 1.00000
  Si2 Si 0.33210 0.33210 0.00000 1.00000
  Bi1 Bi 0.50000 0.50000 0.50000 1.00000
  Bi2 Bi 0.00000 0.00000 0.00000 1.00000
  Bi3 Bi 0.84075 0.84075 0.50000 1.00000
  Bi4 Bi 0.15925 0.15925 0.50000 1.00000
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