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BiPSe

Alexandria ALEX

Alex-ID: agm002124602 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
BiPSe
Alex-ID
agm002124602
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
348.80
ų
Cell a
9.9090
Å
Cell b
3.4530
Å
Cell c
12.9953
Å
α angle
90.00
°
β angle
128.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiPSe
Bi
4.00 · 33.3%
P
4.00 · 33.3%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2181
eV/atom
Formation energy
0.0001
eV/atom
Corrected total energy
-51.1243
eV
Raw total energy
-51.1243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
3.2978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6782_spg12

Decomposition

Bi P Bi2Se3

Computed at

2021-11-13 00:01:05.795528

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: agm002124602).

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 agm002124602
data_agm002124602
_cell_length_a     9.90899
_cell_length_b     3.45296
_cell_length_c     12.99526
_cell_angle_alpha  90.00000
_cell_angle_beta   128.32955
_cell_angle_gamma  90.00000
_cell_volume       348.79849
_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
  Bi1 Bi 0.55715 0.00000 0.41326 1.00000
  Bi2 Bi 0.44285 0.00000 0.58674 1.00000
  Bi3 Bi 0.55715 0.50000 0.91326 1.00000
  Bi4 Bi 0.44285 0.50000 0.08674 1.00000
  P1 P 0.90324 0.00000 0.69882 1.00000
  P2 P 0.09676 0.00000 0.30118 1.00000
  P3 P 0.90324 0.50000 0.19882 1.00000
  P4 P 0.09676 0.50000 0.80118 1.00000
  Se1 Se 0.20732 0.00000 0.19252 1.00000
  Se2 Se 0.79268 0.00000 0.80748 1.00000
  Se3 Se 0.20732 0.50000 0.69252 1.00000
  Se4 Se 0.79268 0.50000 0.30748 1.00000
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