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K8TlSe4

Alexandria ALEX

Alex-ID: agm098076641 · Space group: Pm (#6)

Basic Information

Formula
K8TlSe4
Alex-ID
agm098076641
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
487.94
ų
Cell a
5.2442
Å
Cell b
10.0582
Å
Cell c
9.9190
Å
α angle
68.84
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8TlSe4
K
8.00 · 61.5%
Tl
1.00 · 7.7%
Se
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1384
eV/atom
Formation energy
-0.8777
eV/atom
Corrected total energy
-36.5559
eV
Raw total energy
-36.5559
eV

Electronic Structure

Indirect band gap
0.1226
eV
Direct band gap
0.3016
eV
DOS at Fermi level
2.1955
Total magnetisation
0.9966
μB

Additional Information

Prototype ID

AB4C8_692_spg1

Decomposition

K2Se Tl

Computed at

2025-06-16 06:27:59

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: agm098076641).

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 agm098076641
data_agm098076641
_cell_length_a     5.24419
_cell_length_b     10.05823
_cell_length_c     9.91902
_cell_angle_alpha  68.84312
_cell_angle_beta   90.00712
_cell_angle_gamma  90.00246
_cell_volume       487.93544
_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 0.26923 0.11426 0.19400 1.00000
  K2 K 0.26915 0.70667 0.20738 1.00000
  K3 K 0.26925 0.59124 0.67121 1.00000
  K4 K 0.26932 0.28106 0.53072 1.00000
  K5 K 0.76925 0.85168 0.42969 1.00000
  K6 K 0.76921 0.43599 0.21246 1.00000
  K7 K 0.76938 0.31119 0.87353 1.00000
  K8 K 0.76919 0.81343 0.82161 1.00000
  Tl1 Tl 0.26916 0.01906 0.87951 1.00000
  Se1 Se 0.76913 0.96208 0.08323 1.00000
  Se2 Se 0.26920 0.46547 0.02758 1.00000
  Se3 Se 0.76925 0.50374 0.50663 1.00000
  Se4 Se 0.26928 0.94415 0.56243 1.00000
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