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KLa2TlSe4

Alexandria ALEX

Alex-ID: agm032116078 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
KLa2TlSe4
Alex-ID
agm032116078
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
261.75
ų
Cell a
4.4394
Å
Cell b
7.6792
Å
Cell c
8.0947
Å
α angle
71.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLa2TlSe4
K
1.00 · 12.5%
La
2.00 · 25.0%
Tl
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-1.6444
eV/atom
Corrected total energy
-40.4406
eV
Raw total energy
-40.4406
eV

Electronic Structure

Indirect band gap
1.8298
eV
Direct band gap
2.1305
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_907_spg6

Decomposition

K2La3TlSe6 KLa3(TlSe3)2

Computed at

2024-11-07 20:00:37.341730

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: agm032116078).

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 agm032116078
data_agm032116078
_cell_length_a     4.43936
_cell_length_b     7.67920
_cell_length_c     8.09475
_cell_angle_alpha  71.53414
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       261.74764
_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 0.50000 0.50000 0.00000 1.00000
  La1 La 0.50000 0.00000 0.50000 1.00000
  La2 La 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.26281 0.71151 1.00000
  Se2 Se 0.50000 0.73719 0.28849 1.00000
  Se3 Se 0.00000 0.23708 0.28877 1.00000
  Se4 Se 0.00000 0.76292 0.71123 1.00000
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