Navigation

HEAS Data Platform · Materials Science Database

CsKSiTe3

Alexandria ALEX

Alex-ID: agm005029348 · Space group: C2/m (#12)

Basic Information

Formula
CsKSiTe3
Alex-ID
agm005029348
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
519.48
ų
Cell a
7.8910
Å
Cell b
7.8910
Å
Cell c
9.9641
Å
α angle
70.11
°
β angle
70.11
°
γ angle
66.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsKSiTe3
Cs
2.00 · 16.7%
K
2.00 · 16.7%
Si
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1337
eV/atom
Formation energy
-0.5542
eV/atom
Corrected total energy
-40.2632
eV
Raw total energy
-40.2632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
6.7103
Total magnetisation
1.5316
μB

Additional Information

Prototype ID

ABCD3_778_spg12

Decomposition

Cs2Si2Te5 Cs2Te5 Cs4SiTe4 K3SiTe3

Computed at

2022-07-26 15:11:26.343528

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: agm005029348).

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 agm005029348
data_agm005029348
_cell_length_a     7.89104
_cell_length_b     7.89104
_cell_length_c     9.96414
_cell_angle_alpha  70.11043
_cell_angle_beta   70.11043
_cell_angle_gamma  66.41010
_cell_volume       519.47935
_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
  Cs1 Cs 0.66314 0.66314 0.78391 1.00000
  Cs2 Cs 0.33686 0.33686 0.21609 1.00000
  K1 K 0.22895 0.77105 0.50000 1.00000
  K2 K 0.77105 0.22895 0.50000 1.00000
  Si1 Si 0.98479 0.98479 0.88952 1.00000
  Si2 Si 0.01521 0.01521 0.11048 1.00000
  Te1 Te 0.16088 0.16088 0.65576 1.00000
  Te2 Te 0.12878 0.63826 0.87710 1.00000
  Te3 Te 0.63826 0.12878 0.87710 1.00000
  Te4 Te 0.36174 0.87122 0.12290 1.00000
  Te5 Te 0.87122 0.36174 0.12290 1.00000
  Te6 Te 0.83912 0.83912 0.34424 1.00000
Get direct link