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KSbSe2

Alexandria ALEX

Alex-ID: agm003086701 · Space group: P2/c (#13)

Basic Information

Formula
KSbSe2
Alex-ID
agm003086701
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
553.40
ų
Cell a
6.6833
Å
Cell b
6.6225
Å
Cell c
12.5962
Å
α angle
89.96
°
β angle
96.96
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSbSe2
Sb
4.00 · 25.0%
K
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-0.7056
eV/atom
Corrected total energy
-60.1129
eV
Raw total energy
-60.1129
eV

Electronic Structure

Indirect band gap
1.3262
eV
Direct band gap
1.4307
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_153_spg13

Decomposition

KSbSe2

Computed at

2015-03-24 23:44:29

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: agm003086701).

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 agm003086701
data_agm003086701
_cell_length_a     6.68326
_cell_length_b     6.62249
_cell_length_c     12.59616
_cell_angle_alpha  89.95680
_cell_angle_beta   96.95867
_cell_angle_gamma  89.94631
_cell_volume       553.39626
_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
  Sb1 Sb 0.04056 0.79872 0.12113 1.00000
  Sb2 Sb 0.95944 0.20128 0.87887 1.00000
  Sb3 Sb 0.45944 0.79878 0.37903 1.00000
  Sb4 Sb 0.54056 0.20122 0.62097 1.00000
  K1 K 0.51609 0.73806 0.87978 1.00000
  K2 K 0.48391 0.26194 0.12022 1.00000
  K3 K 0.98464 0.73758 0.62032 1.00000
  K4 K 0.01536 0.26242 0.37968 1.00000
  Se1 Se 0.51480 0.18886 0.38595 1.00000
  Se2 Se 0.48520 0.81114 0.61405 1.00000
  Se3 Se 0.98446 0.18886 0.11376 1.00000
  Se4 Se 0.01554 0.81114 0.88624 1.00000
  Se5 Se 0.93236 0.22895 0.64514 1.00000
  Se6 Se 0.06764 0.77105 0.35486 1.00000
  Se7 Se 0.56756 0.22931 0.85462 1.00000
  Se8 Se 0.43244 0.77068 0.14538 1.00000
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