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K4Sc3BiSe8

Alexandria ALEX

Alex-ID: agm050828183 · Space group: R-3m (#166)

Basic Information

Formula
K4Sc3BiSe8
Alex-ID
agm050828183
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
444.68
ų
Cell a
8.9780
Å
Cell b
8.9780
Å
Cell c
8.9780
Å
α angle
54.38
°
β angle
54.38
°
γ angle
54.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Sc3BiSe8
K
4.00 · 25.0%
Sc
3.00 · 18.8%
Bi
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-1.4039
eV/atom
Corrected total energy
-77.6714
eV
Raw total energy
-77.6714
eV

Electronic Structure

Indirect band gap
1.7712
eV
Direct band gap
1.7909
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

KScSe2 KBiSe2

Computed at

2025-01-04 10:22:48

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: agm050828183).

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 agm050828183
data_agm050828183
_cell_length_a     8.97798
_cell_length_b     8.97798
_cell_length_c     8.97798
_cell_angle_alpha  54.38391
_cell_angle_beta   54.38391
_cell_angle_gamma  54.38391
_cell_volume       444.67857
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  K4 K 0.50000 0.00000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.50000 0.00000 1.00000
  Sc3 Sc 0.50000 0.00000 0.00000 1.00000
  Bi1 Bi 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.74166 0.21616 0.74166 1.00000
  Se2 Se 0.74166 0.74166 0.21616 1.00000
  Se3 Se 0.76863 0.76863 0.76863 1.00000
  Se4 Se 0.21616 0.74166 0.74166 1.00000
  Se5 Se 0.78384 0.25834 0.25834 1.00000
  Se6 Se 0.23137 0.23137 0.23137 1.00000
  Se7 Se 0.25834 0.25834 0.78384 1.00000
  Se8 Se 0.25834 0.78384 0.25834 1.00000
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