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KTeCl3

Alexandria ALEX

Alex-ID: agm005751407 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
KTeCl3
Alex-ID
agm005751407
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
686.84
ų
Cell a
4.7351
Å
Cell b
9.0213
Å
Cell c
16.3706
Å
α angle
79.17
°
β angle
89.97
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTeCl3
K
4.00 · 20.0%
Te
4.00 · 20.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1046
eV/atom
Formation energy
-1.3865
eV/atom
Corrected total energy
-59.7515
eV
Raw total energy
-59.7515
eV

Electronic Structure

Indirect band gap
0.7953
eV
Direct band gap
0.8164
eV
DOS at Fermi level
-0.1338
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7546_spg14

Decomposition

K2TeCl6 Te

Computed at

2023-07-03 11:29:42.284091

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: agm005751407).

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 agm005751407
data_agm005751407
_cell_length_a     4.73513
_cell_length_b     9.02125
_cell_length_c     16.37060
_cell_angle_alpha  79.16888
_cell_angle_beta   89.96872
_cell_angle_gamma  90.04566
_cell_volume       686.84158
_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 0.92507 0.53228 0.18355 1.00000
  K2 K 0.07493 0.46772 0.81645 1.00000
  K3 K 0.42697 0.96833 0.31670 1.00000
  K4 K 0.57303 0.03167 0.68330 1.00000
  Te1 Te 0.84470 0.59731 0.54933 1.00000
  Te2 Te 0.15530 0.40269 0.45067 1.00000
  Te3 Te 0.34456 0.90255 0.95074 1.00000
  Te4 Te 0.65544 0.09745 0.04926 1.00000
  Cl1 Cl 0.01389 0.24684 0.34087 1.00000
  Cl2 Cl 0.98611 0.75316 0.65913 1.00000
  Cl3 Cl 0.51407 0.25313 0.15909 1.00000
  Cl4 Cl 0.48593 0.74687 0.84091 1.00000
  Cl5 Cl 0.32262 0.60578 0.32522 1.00000
  Cl6 Cl 0.67738 0.39422 0.67478 1.00000
  Cl7 Cl 0.82242 0.89448 0.17470 1.00000
  Cl8 Cl 0.17758 0.10552 0.82530 1.00000
  Cl9 Cl 0.93682 0.83246 0.44077 1.00000
  Cl10 Cl 0.06318 0.16754 0.55923 1.00000
  Cl11 Cl 0.43599 0.66752 0.05927 1.00000
  Cl12 Cl 0.56401 0.33248 0.94073 1.00000
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