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K2Tl3CdCl6

Alexandria ALEX

Alex-ID: agm004635011 · Space group: C2/m (#12)

Basic Information

Formula
K2Tl3CdCl6
Alex-ID
agm004635011
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
390.46
ų
Cell a
7.8055
Å
Cell b
7.8055
Å
Cell c
7.8463
Å
α angle
99.54
°
β angle
99.54
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Tl3CdCl6
K
2.00 · 16.7%
Tl
3.00 · 25.0%
Cd
1.00 · 8.3%
Cl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0965
eV/atom
Formation energy
-1.5023
eV/atom
Corrected total energy
-35.7777
eV
Raw total energy
-35.7777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3634
eV
DOS at Fermi level
2.2016
Total magnetisation
0.9605
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Tl6CdCl8 K6CdCl8 KTl3Cl4 Cd

Computed at

2022-06-27 01:05:58.634568

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: agm004635011).

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 agm004635011
data_agm004635011
_cell_length_a     7.80555
_cell_length_b     7.80555
_cell_length_c     7.84629
_cell_angle_alpha  99.54271
_cell_angle_beta   99.54271
_cell_angle_gamma  120.02656
_cell_volume       390.45846
_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 0.33392 0.66608 0.00000 1.00000
  K2 K 0.66608 0.33392 0.00000 1.00000
  Tl1 Tl 0.16803 0.83197 0.50000 1.00000
  Tl2 Tl 0.83197 0.16803 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.92140 0.59603 0.76394 1.00000
  Cl2 Cl 0.75458 0.75458 0.24019 1.00000
  Cl3 Cl 0.07860 0.40397 0.23606 1.00000
  Cl4 Cl 0.59603 0.92140 0.76394 1.00000
  Cl5 Cl 0.24542 0.24542 0.75981 1.00000
  Cl6 Cl 0.40397 0.07860 0.23606 1.00000
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