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K2Tm2TeSe6

Alexandria ALEX

Alex-ID: agm033456319 · Space group: C2/m (#12)

Basic Information

Formula
K2Tm2TeSe6
Alex-ID
agm033456319
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
346.19
ų
Cell a
7.1087
Å
Cell b
7.1087
Å
Cell c
8.2417
Å
α angle
81.82
°
β angle
98.18
°
γ angle
60.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Tm2TeSe6
K
2.00 · 18.2%
Tm
2.00 · 18.2%
Te
1.00 · 9.1%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-1.2669
eV/atom
Corrected total energy
-49.1687
eV
Raw total energy
-49.1687
eV

Electronic Structure

Indirect band gap
2.0174
eV
Direct band gap
2.0174
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_260_spg166

Decomposition

TeSe2 KTmSe2

Computed at

2025-01-22 16:56:17

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: agm033456319).

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 agm033456319
data_agm033456319
_cell_length_a     7.10874
_cell_length_b     7.10874
_cell_length_c     8.24167
_cell_angle_alpha  81.81581
_cell_angle_beta   98.18419
_cell_angle_gamma  60.10930
_cell_volume       346.19026
_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 0.83429 0.83429 0.50000 1.00000
  K2 K 0.16571 0.16571 0.50000 1.00000
  Tm1 Tm 0.33304 0.33304 0.00000 1.00000
  Tm2 Tm 0.66696 0.66696 0.00000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.26514 0.73486 0.80094 1.00000
  Se2 Se 0.60391 0.06576 0.80131 1.00000
  Se3 Se 0.73486 0.26514 0.19906 1.00000
  Se4 Se 0.93424 0.39609 0.80131 1.00000
  Se5 Se 0.39609 0.93424 0.19869 1.00000
  Se6 Se 0.06576 0.60391 0.19869 1.00000
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