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CsKTeH18

Alexandria ALEX

Alex-ID: agm094959906 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
CsKTeH18
Alex-ID
agm094959906
Elements
4
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
272.30
ų
Cell a
5.8174
Å
Cell b
5.9548
Å
Cell c
9.1620
Å
α angle
99.20
°
β angle
92.80
°
γ angle
60.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsKTeH18
Cs
1.00 · 4.8%
K
1.00 · 4.8%
Te
1.00 · 4.8%
H
18.00 · 85.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2485
eV/atom
Corrected total energy
-68.6343
eV
Raw total energy
-68.6343
eV

Electronic Structure

Indirect band gap
2.8140
eV
Direct band gap
2.8796
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD18_5_spg1

Decomposition

CsKTeH18

Computed at

2025-05-28 18:41:22

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: agm094959906).

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 agm094959906
data_agm094959906
_cell_length_a     5.81743
_cell_length_b     5.95484
_cell_length_c     9.16196
_cell_angle_alpha  99.20117
_cell_angle_beta   92.80273
_cell_angle_gamma  60.41991
_cell_volume       272.30249
_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 0.05749 0.96926 0.83006 1.00000
  K1 K 0.69325 0.72539 0.10358 1.00000
  Te1 Te 0.38538 0.34886 0.00036 1.00000
  H1 H 0.03813 0.23473 0.54249 1.00000
  H2 H 0.06401 0.67784 0.48236 1.00000
  H3 H 0.53955 0.11413 0.38683 1.00000
  H4 H 0.92328 0.76404 0.51047 1.00000
  H5 H 0.02394 0.13114 0.49109 1.00000
  H6 H 0.50984 0.17681 0.31730 1.00000
  H7 H 0.96998 0.38494 0.30286 1.00000
  H8 H 0.47944 0.68707 0.39094 1.00000
  H9 H 0.07461 0.86912 0.18452 1.00000
  H10 H 0.80058 0.57813 0.76322 1.00000
  H11 H 0.52552 0.94033 0.62256 1.00000
  H12 H 0.50749 0.44066 0.60628 1.00000
  H13 H 0.48417 0.41926 0.68258 1.00000
  H14 H 0.50043 0.02749 0.69756 1.00000
  H15 H 0.92974 0.52630 0.80470 1.00000
  H16 H 0.96783 0.00987 0.21039 1.00000
  H17 H 0.45525 0.60802 0.32457 1.00000
  H18 H 0.07008 0.36662 0.24530 1.00000
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