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KYSeCl2O3

Alexandria ALEX

Alex-ID: agm010887765 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
KYSeCl2O3
Alex-ID
agm010887765
Elements
5
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
385.83
ų
Cell a
6.5915
Å
Cell b
7.1052
Å
Cell c
8.7975
Å
α angle
100.70
°
β angle
107.61
°
γ angle
87.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KYSeCl2O3
K
2.00 · 12.5%
Y
2.00 · 12.5%
Se
2.00 · 12.5%
Cl
4.00 · 25.0%
O
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-2.4112
eV/atom
Corrected total energy
-95.4558
eV
Raw total energy
-91.2420
eV

Electronic Structure

Indirect band gap
4.2802
eV
Direct band gap
4.3549
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD2E3_12_spg2

Decomposition

YSeClO3 KCl

Computed at

2024-10-09 12:55:38.330665

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: agm010887765).

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 agm010887765
data_agm010887765
_cell_length_a     6.59147
_cell_length_b     7.10519
_cell_length_c     8.79746
_cell_angle_alpha  100.69864
_cell_angle_beta   107.60928
_cell_angle_gamma  87.65653
_cell_volume       385.83306
_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 0.72941 0.72621 0.60402 1.00000
  K2 K 0.27059 0.27379 0.39598 1.00000
  Y1 Y 0.64182 0.25244 0.02621 1.00000
  Y2 Y 0.35818 0.74756 0.97379 1.00000
  Se1 Se 0.87721 0.75430 0.08437 1.00000
  Se2 Se 0.12279 0.24570 0.91563 1.00000
  Cl1 Cl 0.74406 0.33585 0.34820 1.00000
  Cl2 Cl 0.25594 0.66415 0.65180 1.00000
  Cl3 Cl 0.39256 0.83402 0.28827 1.00000
  Cl4 Cl 0.60744 0.16598 0.71173 1.00000
  O1 O 0.68155 0.57340 0.01116 1.00000
  O2 O 0.31845 0.42660 0.98884 1.00000
  O3 O 0.68863 0.93010 0.03669 1.00000
  O4 O 0.31137 0.06990 0.96331 1.00000
  O5 O 0.00660 0.26582 0.06690 1.00000
  O6 O 0.99340 0.73418 0.93310 1.00000
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