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Cs4K8Te

Alexandria ALEX

Alex-ID: agm097339656 · Space group: Cm (#8)

Basic Information

Formula
Cs4K8Te
Alex-ID
agm097339656
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
1,045.34
ų
Cell a
12.7586
Å
Cell b
12.7586
Å
Cell c
8.0423
Å
α angle
92.60
°
β angle
87.40
°
γ angle
126.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4K8Te
Cs
4.00 · 30.8%
K
8.00 · 61.5%
Te
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0744
eV/atom
Formation energy
-0.1687
eV/atom
Corrected total energy
-17.5780
eV
Raw total energy
-17.5780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
10.2561
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1385_spg5

Decomposition

CsK2 CsKTe K

Computed at

2025-06-21 23:44:10

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: agm097339656).

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 agm097339656
data_agm097339656
_cell_length_a     12.75864
_cell_length_b     12.75864
_cell_length_c     8.04231
_cell_angle_alpha  92.59596
_cell_angle_beta   87.40404
_cell_angle_gamma  126.91666
_cell_volume       1045.33732
_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 0.04509 0.95491 0.00173 1.00000
  Cs2 Cs 0.50956 0.49044 0.05454 1.00000
  Cs3 Cs 0.47931 0.02281 0.96641 1.00000
  Cs4 Cs 0.97719 0.52069 0.96641 1.00000
  K1 K 0.75700 0.67023 0.55733 1.00000
  K2 K 0.32977 0.24300 0.55733 1.00000
  K3 K 0.35928 0.64072 0.61754 1.00000
  K4 K 0.88335 0.11665 0.76297 1.00000
  K5 K 0.16391 0.83609 0.46663 1.00000
  K6 K 0.70881 0.29119 0.46474 1.00000
  K7 K 0.70669 0.92673 0.30331 1.00000
  K8 K 0.07327 0.29331 0.30331 1.00000
  Te1 Te 0.00377 0.99623 0.47418 1.00000
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