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KAl2TlCl8

Alexandria ALEX

Alex-ID: agm004884022 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
KAl2TlCl8
Alex-ID
agm004884022
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
378.77
ų
Cell a
6.8320
Å
Cell b
6.8320
Å
Cell c
10.1667
Å
α angle
70.37
°
β angle
70.37
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAl2TlCl8
K
1.00 · 8.3%
Al
2.00 · 16.7%
Tl
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-1.9866
eV/atom
Corrected total energy
-44.8294
eV
Raw total energy
-44.8294
eV

Electronic Structure

Indirect band gap
5.1604
eV
Direct band gap
5.1686
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

KAl2TlCl8

Computed at

2022-08-10 04:46:37.807720

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: agm004884022).

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 agm004884022
data_agm004884022
_cell_length_a     6.83201
_cell_length_b     6.83201
_cell_length_c     10.16665
_cell_angle_alpha  70.36657
_cell_angle_beta   70.36657
_cell_angle_gamma  60.00000
_cell_volume       378.77429
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.24179 0.24179 0.27462 1.00000
  Al2 Al 0.75821 0.75821 0.72538 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.16536 0.16536 0.50392 1.00000
  Cl2 Cl 0.53081 0.32823 0.19828 1.00000
  Cl3 Cl 0.83464 0.83464 0.49608 1.00000
  Cl4 Cl 0.94267 0.53081 0.19828 1.00000
  Cl5 Cl 0.05733 0.46919 0.80172 1.00000
  Cl6 Cl 0.32823 0.94267 0.19828 1.00000
  Cl7 Cl 0.67176 0.05733 0.80172 1.00000
  Cl8 Cl 0.46919 0.67176 0.80172 1.00000
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