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Bi4As3Se

Alexandria ALEX

Alex-ID: agm006041065 · Space group: Pm (#6)

Basic Information

Formula
Bi4As3Se
Alex-ID
agm006041065
Elements
3
Sites
8
Space group
Pm (#6)
Crystal system
monoclinic
Volume
229.48
ų
Cell a
4.1713
Å
Cell b
7.5647
Å
Cell c
7.6366
Å
α angle
72.23
°
β angle
89.98
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi4As3Se
As
3.00 · 37.5%
Bi
4.00 · 50.0%
Se
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-0.0613
eV/atom
Corrected total energy
-33.4533
eV
Raw total energy
-33.4533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5493
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_12_spg65

Decomposition

Bi As Bi2Se3

Computed at

2023-10-19 23:55:52

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: agm006041065).

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 agm006041065
data_agm006041065
_cell_length_a     4.17129
_cell_length_b     7.56473
_cell_length_c     7.63665
_cell_angle_alpha  72.23425
_cell_angle_beta   89.98202
_cell_angle_gamma  89.98368
_cell_volume       229.48034
_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
  As1 As 0.50005 0.01674 0.49628 1.00000
  As2 As 0.00002 0.01881 0.99608 1.00000
  As3 As 0.00001 0.52044 0.49512 1.00000
  Bi1 Bi 0.99989 0.74282 0.73465 1.00000
  Bi2 Bi 0.49985 0.72836 0.26904 1.00000
  Bi3 Bi 0.99991 0.22731 0.25002 1.00000
  Bi4 Bi 0.49986 0.22143 0.76426 1.00000
  Se1 Se 0.50006 0.52502 0.99433 1.00000
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