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K3TeH

Alexandria ALEX

Alex-ID: agm003073408 · Space group: C2/c (#15)

Basic Information

Formula
K3TeH
Alex-ID
agm003073408
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
813.62
ų
Cell a
13.8937
Å
Cell b
9.8001
Å
Cell c
9.8001
Å
α angle
87.49
°
β angle
123.21
°
γ angle
56.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3TeH
H
4.00 · 20.0%
K
12.00 · 60.0%
Te
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0883
eV/atom
Formation energy
-0.6375
eV/atom
Corrected total energy
-51.5029
eV
Raw total energy
-51.5028
eV

Electronic Structure

Indirect band gap
2.2320
eV
Direct band gap
2.2320
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_2175_spg15

Decomposition

K3TeH

Computed at

2016-01-28 01:12:20

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: agm003073408).

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 agm003073408
data_agm003073408
_cell_length_a     13.89371
_cell_length_b     9.80014
_cell_length_c     9.80014
_cell_angle_alpha  87.49009
_cell_angle_beta   123.21187
_cell_angle_gamma  56.78813
_cell_volume       813.62216
_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
  H1 H 0.26766 0.33277 0.47866 1.00000
  H2 H 0.23234 0.97866 0.83277 1.00000
  H3 H 0.73234 0.66723 0.52134 1.00000
  H4 H 0.76766 0.02134 0.16723 1.00000
  K1 K 0.36014 0.42014 0.35321 1.00000
  K2 K 0.13986 0.85321 0.92014 1.00000
  K3 K 0.63986 0.57986 0.64679 1.00000
  K4 K 0.86014 0.14679 0.07986 1.00000
  K5 K 0.12648 0.25772 0.24231 1.00000
  K6 K 0.37352 0.74231 0.75772 1.00000
  K7 K 0.87352 0.74228 0.75769 1.00000
  K8 K 0.62648 0.25769 0.24228 1.00000
  K9 K 0.52329 0.09117 0.84756 1.00000
  K10 K 0.97671 0.34756 0.59117 1.00000
  K11 K 0.47671 0.90883 0.15244 1.00000
  K12 K 0.02329 0.65244 0.40883 1.00000
  Te1 Te 0.75000 0.16633 0.66633 1.00000
  Te2 Te 0.25000 0.83367 0.33367 1.00000
  Te3 Te 0.75000 0.58311 0.08311 1.00000
  Te4 Te 0.25000 0.41689 0.91689 1.00000
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