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KBSe2

Alexandria ALEX

Alex-ID: agm005707790 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
KBSe2
Alex-ID
agm005707790
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
258.99
ų
Cell a
6.5380
Å
Cell b
6.5380
Å
Cell c
6.2222
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBSe2
K
2.00 · 25.0%
B
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5507
eV/atom
Formation energy
-0.0914
eV/atom
Corrected total energy
-30.2530
eV
Raw total energy
-30.2530
eV

Electronic Structure

Indirect band gap
0.4565
eV
Direct band gap
0.4840
eV
DOS at Fermi level
0.0195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9028_spg63

Decomposition

KBSe2

Computed at

2023-07-11 19:35:56.280855

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: agm005707790).

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 agm005707790
data_agm005707790
_cell_length_a     6.53797
_cell_length_b     6.53797
_cell_length_c     6.22216
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.15407
_cell_volume       258.98754
_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 0.30058 0.69942 0.75000 1.00000
  K2 K 0.69942 0.30058 0.25000 1.00000
  B1 B 0.00000 0.00000 0.50000 1.00000
  B2 B 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.81970 0.81364 0.75000 1.00000
  Se2 Se 0.18030 0.18636 0.25000 1.00000
  Se3 Se 0.18636 0.18030 0.75000 1.00000
  Se4 Se 0.81364 0.81970 0.25000 1.00000
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