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KTeCl5

Alexandria ALEX

Alex-ID: agm005754773 · Space group: Cc (#9)

Basic Information

Formula
KTeCl5
Alex-ID
agm005754773
Elements
3
Sites
14
Space group
Cc (#9)
Crystal system
monoclinic
Volume
490.68
ų
Cell a
6.8763
Å
Cell b
6.8763
Å
Cell c
11.5231
Å
α angle
74.18
°
β angle
74.18
°
γ angle
73.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTeCl5
K
2.00 · 14.3%
Te
2.00 · 14.3%
Cl
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0505
eV/atom
Formation energy
-1.4013
eV/atom
Corrected total energy
-40.6449
eV
Raw total energy
-40.6449
eV

Electronic Structure

Indirect band gap
2.5621
eV
Direct band gap
2.5689
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_294_spg9

Decomposition

K2TeCl6 TeCl4

Computed at

2023-07-13 23:56:25.361129

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: agm005754773).

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 agm005754773
data_agm005754773
_cell_length_a     6.87633
_cell_length_b     6.87633
_cell_length_c     11.52313
_cell_angle_alpha  74.17925
_cell_angle_beta   74.17923
_cell_angle_gamma  73.23365
_cell_volume       490.67979
_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 0.44145 0.52146 0.74723 1.00000
  K2 K 0.52146 0.44145 0.24723 1.00000
  Te1 Te 0.02165 0.95419 0.01407 1.00000
  Te2 Te 0.95419 0.02165 0.51407 1.00000
  Cl1 Cl 0.33635 0.06318 0.86676 1.00000
  Cl2 Cl 0.32693 0.81725 0.48854 1.00000
  Cl3 Cl 0.06318 0.33635 0.36676 1.00000
  Cl4 Cl 0.98818 0.14855 0.67590 1.00000
  Cl5 Cl 0.23477 0.57954 0.03172 1.00000
  Cl6 Cl 0.81725 0.32693 0.98854 1.00000
  Cl7 Cl 0.14855 0.98818 0.17590 1.00000
  Cl8 Cl 0.85032 0.71618 0.67578 1.00000
  Cl9 Cl 0.57954 0.23477 0.53172 1.00000
  Cl10 Cl 0.71617 0.85032 0.17578 1.00000
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