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K4Bi3SbSe8

Alexandria ALEX

Alex-ID: agm004723486 · Space group: R-3m (#166)

Basic Information

Formula
K4Bi3SbSe8
Alex-ID
agm004723486
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
496.43
ų
Cell a
8.5914
Å
Cell b
9.2167
Å
Cell c
8.5918
Å
α angle
117.80
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Bi3SbSe8
K
4.00 · 25.0%
Bi
3.00 · 18.8%
Sb
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-0.7731
eV/atom
Corrected total energy
-60.4692
eV
Raw total energy
-60.4692
eV

Electronic Structure

Indirect band gap
0.8525
eV
Direct band gap
1.2457
eV
DOS at Fermi level
-0.1701
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

KSbSe2 KBiSe2

Computed at

2023-02-04 11:13:25.363526

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: agm004723486).

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 agm004723486
data_agm004723486
_cell_length_a     8.59138
_cell_length_b     9.21673
_cell_length_c     8.59175
_cell_angle_alpha  117.80417
_cell_angle_beta   119.99858
_cell_angle_gamma  90.00000
_cell_volume       496.43113
_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
  K1 K 0.50000 0.00000 0.00000 1.00000
  K2 K 0.50000 0.00000 0.50000 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  K4 K 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  Bi2 Bi 0.50000 0.50000 0.50000 1.00000
  Bi3 Bi 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.23448 0.71087 0.97658 1.00000
  Se2 Se 0.23450 0.71089 0.46899 1.00000
  Se3 Se 0.26209 0.28646 0.52418 1.00000
  Se4 Se 0.74210 0.71087 0.97658 1.00000
  Se5 Se 0.25790 0.28913 0.02342 1.00000
  Se6 Se 0.73791 0.71354 0.47582 1.00000
  Se7 Se 0.76550 0.28911 0.53101 1.00000
  Se8 Se 0.76552 0.28913 0.02342 1.00000
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