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K3Tl4AgCl8

Alexandria ALEX

Alex-ID: agm004734643 · Space group: C2/m (#12)

Basic Information

Formula
K3Tl4AgCl8
Alex-ID
agm004734643
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
510.24
ų
Cell a
8.8659
Å
Cell b
8.9922
Å
Cell c
8.9517
Å
α angle
119.58
°
β angle
119.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Tl4AgCl8
K
3.00 · 18.8%
Tl
4.00 · 25.0%
Ag
1.00 · 6.3%
Cl
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
-1.5728
eV/atom
Corrected total energy
-50.8183
eV
Raw total energy
-50.8183
eV

Electronic Structure

Indirect band gap
2.6961
eV
Direct band gap
3.0614
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

KTl3Cl4 K3TlCl4 Tl2AgCl3

Computed at

2022-07-05 08:12:39.862814

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: agm004734643).

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 agm004734643
data_agm004734643
_cell_length_a     8.86586
_cell_length_b     8.99219
_cell_length_c     8.95173
_cell_angle_alpha  119.57514
_cell_angle_beta   119.68319
_cell_angle_gamma  90.00000
_cell_volume       510.24031
_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
  K2 K 0.50000 0.50000 0.50000 1.00000
  K3 K 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  Tl4 Tl 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.50000 0.00000 1.00000
  Cl1 Cl 0.22590 0.72076 0.99457 1.00000
  Cl2 Cl 0.25246 0.74608 0.50492 1.00000
  Cl3 Cl 0.25337 0.26013 0.50675 1.00000
  Cl4 Cl 0.76867 0.72076 0.99457 1.00000
  Cl5 Cl 0.23133 0.27924 0.00543 1.00000
  Cl6 Cl 0.74663 0.73987 0.49325 1.00000
  Cl7 Cl 0.74754 0.25392 0.49508 1.00000
  Cl8 Cl 0.77410 0.27924 0.00543 1.00000
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