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K2BiSbSe4

Alexandria ALEX

Alex-ID: agm004766056 · Space group: P2/m (#10)

Basic Information

Formula
K2BiSbSe4
Alex-ID
agm004766056
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
245.80
ų
Cell a
4.2767
Å
Cell b
7.4033
Å
Cell c
8.1463
Å
α angle
107.64
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2BiSbSe4
K
2.00 · 25.0%
Bi
1.00 · 12.5%
Sb
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
-0.7447
eV/atom
Corrected total energy
-30.1274
eV
Raw total energy
-30.1274
eV

Electronic Structure

Indirect band gap
0.7709
eV
Direct band gap
1.2219
eV
DOS at Fermi level
-0.1377
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

KSbSe2 KBiSe2

Computed at

2022-07-15 06:55:50.710891

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: agm004766056).

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 agm004766056
data_agm004766056
_cell_length_a     4.27665
_cell_length_b     7.40327
_cell_length_c     8.14627
_cell_angle_alpha  107.63840
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       245.79510
_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 0.50000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.23123 0.20897 1.00000
  Se2 Se 0.50000 0.76877 0.79103 1.00000
  Se3 Se 0.00000 0.25781 0.78848 1.00000
  Se4 Se 0.00000 0.74219 0.21152 1.00000
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