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Sn2BiP

Alexandria ALEX

Alex-ID: agm002877458 · Space group: I-42d (#122)

Basic Information

Formula
Sn2BiP
Alex-ID
agm002877458
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
236.03
ų
Cell a
7.5156
Å
Cell b
7.5156
Å
Cell c
6.7605
Å
α angle
56.23
°
β angle
56.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn2BiP
P
2.00 · 25.0%
Bi
2.00 · 25.0%
Sn
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2145
eV/atom
Formation energy
0.1872
eV/atom
Corrected total energy
-33.0955
eV
Raw total energy
-33.0955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0482
eV
DOS at Fermi level
3.1425
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_159_spg122

Decomposition

Sn Bi Sn4P3

Computed at

2016-12-18 18:51:33

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: agm002877458).

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 agm002877458
data_agm002877458
_cell_length_a     7.51559
_cell_length_b     7.51559
_cell_length_c     6.76046
_cell_angle_alpha  56.23076
_cell_angle_beta   56.23076
_cell_angle_gamma  90.00000
_cell_volume       236.03129
_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
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.25000 0.75000 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.75000 0.25000 0.50000 1.00000
  Sn1 Sn 0.57612 0.12500 0.25000 1.00000
  Sn2 Sn 0.17388 0.62500 0.25000 1.00000
  Sn3 Sn 0.37500 0.42388 0.75000 1.00000
  Sn4 Sn 0.87500 0.82612 0.75000 1.00000
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