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K3Sc2BiSe6

Alexandria ALEX

Alex-ID: agm034986351 · Space group: C2/m (#12)

Basic Information

Formula
K3Sc2BiSe6
Alex-ID
agm034986351
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
338.05
ų
Cell a
9.8888
Å
Cell b
9.8888
Å
Cell c
9.0404
Å
α angle
70.52
°
β angle
70.52
°
γ angle
24.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Sc2BiSe6
K
3.00 · 25.0%
Sc
2.00 · 16.7%
Bi
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-1.3369
eV/atom
Corrected total energy
-56.8366
eV
Raw total energy
-56.8366
eV

Electronic Structure

Indirect band gap
1.7058
eV
Direct band gap
1.7928
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_598_spg1

Decomposition

KScSe2 KBiSe2

Computed at

2024-11-07 19:45:44.264338

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: agm034986351).

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 agm034986351
data_agm034986351
_cell_length_a     9.88883
_cell_length_b     9.88883
_cell_length_c     9.04040
_cell_angle_alpha  70.51774
_cell_angle_beta   70.51774
_cell_angle_gamma  24.00179
_cell_volume       338.05268
_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 0.50000 0.50000 1.00000
  K2 K 0.83616 0.83616 0.83333 1.00000
  K3 K 0.16384 0.16384 0.16667 1.00000
  Sc1 Sc 0.82944 0.82944 0.33966 1.00000
  Sc2 Sc 0.17056 0.17056 0.66034 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.33754 0.33754 0.12576 1.00000
  Se2 Se 0.67899 0.67899 0.44790 1.00000
  Se3 Se 0.66246 0.66246 0.87424 1.00000
  Se4 Se 0.01813 0.01813 0.75758 1.00000
  Se5 Se 0.98187 0.98187 0.24242 1.00000
  Se6 Se 0.32101 0.32101 0.55210 1.00000
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