Navigation

HEAS Data Platform · Materials Science Database

KYGeSe4

Alexandria ALEX

Alex-ID: agm005048622 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
KYGeSe4
Alex-ID
agm005048622
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
416.88
ų
Cell a
6.7856
Å
Cell b
7.0448
Å
Cell c
9.1459
Å
α angle
90.00
°
β angle
107.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KYGeSe4
K
2.00 · 14.3%
Y
2.00 · 14.3%
Ge
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-1.1114
eV/atom
Corrected total energy
-67.8492
eV
Raw total energy
-67.8492
eV

Electronic Structure

Indirect band gap
1.2852
eV
Direct band gap
1.2896
eV
DOS at Fermi level
-0.0006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_43_spg11

Decomposition

K2Ge2Se5 Y2Se3

Computed at

2022-07-15 11:17:40.484116

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: agm005048622).

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 agm005048622
data_agm005048622
_cell_length_a     6.78561
_cell_length_b     7.04482
_cell_length_c     9.14589
_cell_angle_alpha  90.00000
_cell_angle_beta   107.53927
_cell_angle_gamma  90.00000
_cell_volume       416.87919
_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 0.75332 0.75000 0.94146 1.00000
  K2 K 0.24668 0.25000 0.05854 1.00000
  Y1 Y 0.77268 0.75000 0.44753 1.00000
  Y2 Y 0.22732 0.25000 0.55247 1.00000
  Ge1 Ge 0.22661 0.75000 0.32871 1.00000
  Ge2 Ge 0.77339 0.25000 0.67129 1.00000
  Se1 Se 0.01128 0.50883 0.71075 1.00000
  Se2 Se 0.98872 0.00883 0.28925 1.00000
  Se3 Se 0.98872 0.49117 0.28925 1.00000
  Se4 Se 0.01128 0.99117 0.71075 1.00000
  Se5 Se 0.43158 0.75000 0.16291 1.00000
  Se6 Se 0.56842 0.25000 0.83709 1.00000
  Se7 Se 0.44103 0.75000 0.58526 1.00000
  Se8 Se 0.55897 0.25000 0.41474 1.00000
Get direct link