Navigation

HEAS Data Platform · Materials Science Database

KYSe2

Alexandria ALEX

Alex-ID: agm003086741 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
KYSe2
Alex-ID
agm003086741
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
309.72
ų
Cell a
12.2317
Å
Cell b
12.2317
Å
Cell c
5.4807
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KYSe2
Y
2.00 · 25.0%
K
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5117
eV/atom
Formation energy
-1.2577
eV/atom
Corrected total energy
-39.1547
eV
Raw total energy
-39.1547
eV

Electronic Structure

Indirect band gap
0.2484
eV
Direct band gap
0.3316
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_183_spg63

Decomposition

KYSe2

Computed at

2015-08-15 11:46:18

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: agm003086741).

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 agm003086741
data_agm003086741
_cell_length_a     12.23172
_cell_length_b     12.23172
_cell_length_c     5.48073
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.80796
_cell_volume       309.72404
_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
  Y1 Y 0.06813 0.93187 0.25000 1.00000
  Y2 Y 0.93187 0.06813 0.75000 1.00000
  K1 K 0.31472 0.68528 0.25000 1.00000
  K2 K 0.68528 0.31472 0.75000 1.00000
  Se1 Se 0.17664 0.82336 0.25000 1.00000
  Se2 Se 0.82336 0.17664 0.75000 1.00000
  Se3 Se 0.94709 0.05291 0.25000 1.00000
  Se4 Se 0.05291 0.94709 0.75000 1.00000
Get direct link