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NdSnBi3

Alexandria ALEX

Alex-ID: agm003727331 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
NdSnBi3
Alex-ID
agm003727331
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
660.17
ų
Cell a
6.3235
Å
Cell b
10.2239
Å
Cell c
10.2239
Å
α angle
87.27
°
β angle
89.45
°
γ angle
89.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSnBi3
Nd
4.00 · 20.0%
Sn
4.00 · 20.0%
Bi
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1585
eV/atom
Formation energy
-0.2462
eV/atom
Corrected total energy
-86.5959
eV
Raw total energy
-86.5959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
10.4747
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6975_spg15

Decomposition

NdSnBi Bi

Computed at

2022-04-17 23:49:31.270720

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: agm003727331).

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 agm003727331
data_agm003727331
_cell_length_a     6.32348
_cell_length_b     10.22389
_cell_length_c     10.22389
_cell_angle_alpha  87.26951
_cell_angle_beta   89.44950
_cell_angle_gamma  89.44950
_cell_volume       660.17237
_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 0.17031 0.61493 0.84279 1.00000
  Nd2 Nd 0.32969 0.15721 0.38507 1.00000
  Nd3 Nd 0.82969 0.38507 0.15721 1.00000
  Nd4 Nd 0.67031 0.84279 0.61493 1.00000
  Sn1 Sn 0.25000 0.95081 0.04919 1.00000
  Sn2 Sn 0.75000 0.04919 0.95081 1.00000
  Sn3 Sn 0.25000 0.40699 0.59301 1.00000
  Sn4 Sn 0.75000 0.59301 0.40699 1.00000
  Bi1 Bi 0.62942 0.74108 0.93908 1.00000
  Bi2 Bi 0.87058 0.06092 0.25892 1.00000
  Bi3 Bi 0.37058 0.25892 0.06092 1.00000
  Bi4 Bi 0.12942 0.93908 0.74108 1.00000
  Bi5 Bi 0.99820 0.30727 0.85817 1.00000
  Bi6 Bi 0.50180 0.14183 0.69273 1.00000
  Bi7 Bi 0.00180 0.69273 0.14183 1.00000
  Bi8 Bi 0.49820 0.85817 0.30727 1.00000
  Bi9 Bi 0.66794 0.52328 0.72279 1.00000
  Bi10 Bi 0.83206 0.27721 0.47672 1.00000
  Bi11 Bi 0.33206 0.47672 0.27721 1.00000
  Bi12 Bi 0.16794 0.72279 0.52328 1.00000
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