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K(YSe2)4

Alexandria ALEX

Alex-ID: agm098094573 · Space group: P1 (#1)

Basic Information

Formula
K(YSe2)4
Alex-ID
agm098094573
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
398.87
ų
Cell a
4.0316
Å
Cell b
11.9536
Å
Cell c
9.3678
Å
α angle
62.64
°
β angle
88.09
°
γ angle
84.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(YSe2)4
K
1.00 · 7.7%
Y
4.00 · 30.8%
Se
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1925
eV/atom
Formation energy
-1.4483
eV/atom
Corrected total energy
-73.7076
eV
Raw total energy
-73.7076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9339
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1386_spg8

Decomposition

KYSe2 Y2Se3 Se

Computed at

2025-06-16 08:11:09

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: agm098094573).

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 agm098094573
data_agm098094573
_cell_length_a     4.03163
_cell_length_b     11.95359
_cell_length_c     9.36777
_cell_angle_alpha  62.64178
_cell_angle_beta   88.08778
_cell_angle_gamma  84.20808
_cell_volume       398.87084
_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 0.84208 0.20416 0.00899 1.00000
  Y1 Y 0.22423 0.77982 0.15820 1.00000
  Y2 Y 0.77297 0.61353 0.94970 1.00000
  Y3 Y 0.85771 0.32219 0.51063 1.00000
  Y4 Y 0.69015 0.91066 0.53880 1.00000
  Se1 Se 0.31788 0.42508 0.03298 1.00000
  Se2 Se 0.77224 0.58780 0.27399 1.00000
  Se3 Se 0.25778 0.70568 0.70363 1.00000
  Se4 Se 0.13281 0.06392 0.59105 1.00000
  Se5 Se 0.20120 0.94024 0.29432 1.00000
  Se6 Se 0.37349 0.25225 0.32439 1.00000
  Se7 Se 0.33957 0.32696 0.70105 1.00000
  Se8 Se 0.71789 0.86773 0.91228 1.00000
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