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KGa2TeSe6

Alexandria ALEX

Alex-ID: agm004979367 · Space group: C2/c (#15)

Basic Information

Formula
KGa2TeSe6
Alex-ID
agm004979367
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
598.58
ų
Cell a
7.2801
Å
Cell b
9.1115
Å
Cell c
9.1115
Å
α angle
94.99
°
β angle
85.81
°
γ angle
85.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KGa2TeSe6
K
2.00 · 10.0%
Ga
4.00 · 20.0%
Te
2.00 · 10.0%
Se
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1866
eV/atom
Formation energy
-0.3553
eV/atom
Corrected total energy
-69.5972
eV
Raw total energy
-69.5972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0161
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_420_spg15

Decomposition

K3Ga7Se12 TeSe2 KGaSe2 Se

Computed at

2022-07-24 01:03:48.188226

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: agm004979367).

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 agm004979367
data_agm004979367
_cell_length_a     7.28010
_cell_length_b     9.11155
_cell_length_c     9.11155
_cell_angle_alpha  94.99429
_cell_angle_beta   85.81499
_cell_angle_gamma  85.81499
_cell_volume       598.57910
_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 0.25000 0.94722 0.05278 1.00000
  K2 K 0.75000 0.05278 0.94722 1.00000
  Ga1 Ga 0.29450 0.77913 0.60102 1.00000
  Ga2 Ga 0.20550 0.39898 0.22087 1.00000
  Ga3 Ga 0.70550 0.22087 0.39898 1.00000
  Ga4 Ga 0.79450 0.60102 0.77913 1.00000
  Te1 Te 0.25000 0.26870 0.73130 1.00000
  Te2 Te 0.75000 0.73130 0.26870 1.00000
  Se1 Se 0.10927 0.00684 0.71869 1.00000
  Se2 Se 0.39073 0.28131 0.99316 1.00000
  Se3 Se 0.89073 0.99316 0.28131 1.00000
  Se4 Se 0.60927 0.71869 0.00684 1.00000
  Se5 Se 0.40948 0.87762 0.37817 1.00000
  Se6 Se 0.09052 0.62183 0.12238 1.00000
  Se7 Se 0.59052 0.12238 0.62183 1.00000
  Se8 Se 0.90948 0.37817 0.87762 1.00000
  Se9 Se 0.96273 0.71968 0.59225 1.00000
  Se10 Se 0.53727 0.40775 0.28032 1.00000
  Se11 Se 0.03727 0.28032 0.40775 1.00000
  Se12 Se 0.46273 0.59225 0.71968 1.00000
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