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Nd5SnBi5

Alexandria ALEX

Alex-ID: agm003673076 · Space group: C2/m (#12)

Basic Information

Formula
Nd5SnBi5
Alex-ID
agm003673076
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
400.76
ų
Cell a
6.4309
Å
Cell b
7.8962
Å
Cell c
9.1258
Å
α angle
107.08
°
β angle
90.00
°
γ angle
114.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5SnBi5
Nd
5.00 · 45.5%
Sn
1.00 · 9.1%
Bi
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2738
eV/atom
Formation energy
-0.5992
eV/atom
Corrected total energy
-53.8609
eV
Raw total energy
-53.8609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
7.5032
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C5_36_spg12

Decomposition

NdSnBi NdBi

Computed at

2022-04-09 17:34:26.929294

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: agm003673076).

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 agm003673076
data_agm003673076
_cell_length_a     6.43088
_cell_length_b     7.89616
_cell_length_c     9.12580
_cell_angle_alpha  107.07839
_cell_angle_beta   90.00000
_cell_angle_gamma  114.03002
_cell_volume       400.76259
_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 0.82956 0.65913 0.16302 1.00000
  Nd2 Nd 0.83215 0.66431 0.66751 1.00000
  Nd3 Nd 0.50000 0.00000 0.00000 1.00000
  Nd4 Nd 0.16785 0.33569 0.33249 1.00000
  Nd5 Nd 0.17044 0.34087 0.83698 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.66277 0.32554 0.33903 1.00000
  Bi2 Bi 0.65678 0.31355 0.81610 1.00000
  Bi3 Bi 0.00000 0.00000 0.50000 1.00000
  Bi4 Bi 0.34322 0.68645 0.18390 1.00000
  Bi5 Bi 0.33723 0.67446 0.66097 1.00000
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