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K2GeSeS

Alexandria ALEX

Alex-ID: agm005000593 · Space group: P2_1/m (#11)

Basic Information

Formula
K2GeSeS
Alex-ID
agm005000593
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
328.45
ų
Cell a
4.1218
Å
Cell b
7.2875
Å
Cell c
11.6621
Å
α angle
110.35
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2GeSeS
K
4.00 · 40.0%
Ge
2.00 · 20.0%
Se
2.00 · 20.0%
S
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1308
eV/atom
Formation energy
-0.9550
eV/atom
Corrected total energy
-38.4292
eV
Raw total energy
-37.1022
eV

Electronic Structure

Indirect band gap
0.8964
eV
Direct band gap
1.0200
eV
DOS at Fermi level
-0.0549
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1619_spg11

Decomposition

K3GeS3 K3GeSe3 Ge

Computed at

2022-07-05 04:43:01.577887

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: agm005000593).

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 agm005000593
data_agm005000593
_cell_length_a     4.12181
_cell_length_b     7.28753
_cell_length_c     11.66214
_cell_angle_alpha  110.34718
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       328.44704
_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 0.75000 0.78970 0.61046 1.00000
  K2 K 0.75000 0.78345 0.01588 1.00000
  K3 K 0.25000 0.21030 0.38954 1.00000
  K4 K 0.25000 0.21655 0.98412 1.00000
  Ge1 Ge 0.25000 0.46026 0.78246 1.00000
  Ge2 Ge 0.75000 0.53974 0.21754 1.00000
  Se1 Se 0.25000 0.68036 0.36157 1.00000
  Se2 Se 0.75000 0.31964 0.63843 1.00000
  S1 S 0.25000 0.78739 0.81331 1.00000
  S2 S 0.75000 0.21261 0.18669 1.00000
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