Navigation

HEAS Data Platform · Materials Science Database

KInGeSe4

Alexandria ALEX

Alex-ID: agm061986646 · Space group: I-4 (#82)

Alexandria Database API

Basic Information

Formula
KInGeSe4
Alex-ID
agm061986646
Elements
4
Sites
7
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
225.94
ų
Cell a
6.7235
Å
Cell b
6.7235
Å
Cell c
6.7235
Å
α angle
116.04
°
β angle
116.04
°
γ angle
97.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KInGeSe4
K
1.00 · 14.3%
In
1.00 · 14.3%
Ge
1.00 · 14.3%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
-0.6300
eV/atom
Corrected total energy
-26.8613
eV
Raw total energy
-26.8613
eV

Electronic Structure

Indirect band gap
1.6887
eV
Direct band gap
1.7694
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_4_spg216

Decomposition

GeSe2 K2In2GeSe6

Computed at

2024-12-11 00:09:45

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: agm061986646).

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 agm061986646
data_agm061986646
_cell_length_a     6.72346
_cell_length_b     6.72346
_cell_length_c     6.72346
_cell_angle_alpha  116.04361
_cell_angle_beta   116.04361
_cell_angle_gamma  97.00119
_cell_volume       225.93720
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.75000 0.25000 0.50000 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.46040 0.44464 0.60568 1.00000
  Se2 Se 0.14527 0.53960 0.98423 1.00000
  Se3 Se 0.83896 0.85473 0.39432 1.00000
  Se4 Se 0.55536 0.16104 0.01577 1.00000
Get direct link