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K(TlSe)2

Alexandria ALEX

Alex-ID: agm003393293 · Space group: C2/m (#12)

Basic Information

Formula
K(TlSe)2
Alex-ID
agm003393293
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.10
ų
Cell a
6.9229
Å
Cell b
7.2335
Å
Cell c
9.3282
Å
α angle
121.74
°
β angle
121.03
°
γ angle
68.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(TlSe)2
K
2.00 · 20.0%
Tl
4.00 · 40.0%
Se
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1091
eV/atom
Formation energy
-0.5041
eV/atom
Corrected total energy
-30.6725
eV
Raw total energy
-30.6725
eV

Electronic Structure

Indirect band gap
0.2573
eV
Direct band gap
0.2573
eV
DOS at Fermi level
-0.0173
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1837_spg12

Decomposition

KTlSe2 K3TlSe3 Tl2Se

Computed at

2022-02-10 23:48:32.614942

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: agm003393293).

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 agm003393293
data_agm003393293
_cell_length_a     6.92287
_cell_length_b     7.23351
_cell_length_c     9.32821
_cell_angle_alpha  121.73517
_cell_angle_beta   121.03408
_cell_angle_gamma  68.12227
_cell_volume       337.10304
_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 0.21455 0.71455 0.92910 1.00000
  K2 K 0.78545 0.28545 0.07090 1.00000
  Tl1 Tl 0.55241 0.23613 0.50000 1.00000
  Tl2 Tl 0.12944 0.12944 0.75888 1.00000
  Tl3 Tl 0.44759 0.76387 0.50000 1.00000
  Tl4 Tl 0.87056 0.87056 0.24112 1.00000
  Se1 Se 0.66709 0.66709 0.83419 1.00000
  Se2 Se 0.90605 0.67948 0.50000 1.00000
  Se3 Se 0.09395 0.32052 0.50000 1.00000
  Se4 Se 0.33291 0.33291 0.16581 1.00000
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