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KTl(AgCl4)2

Alexandria ALEX

Alex-ID: agm004890787 · Space group: I-4 (#82)

Basic Information

Formula
KTl(AgCl4)2
Alex-ID
agm004890787
Elements
4
Sites
12
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
341.66
ų
Cell a
7.1481
Å
Cell b
7.1481
Å
Cell c
8.3821
Å
α angle
115.24
°
β angle
115.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTl(AgCl4)2
K
1.00 · 8.3%
Tl
1.00 · 8.3%
Ag
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1082
eV/atom
Formation energy
-1.0266
eV/atom
Corrected total energy
-31.5209
eV
Raw total energy
-31.5209
eV

Electronic Structure

Indirect band gap
0.2020
eV
Direct band gap
0.2020
eV
DOS at Fermi level
0.4011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_398_spg82

Decomposition

KAgCl3 AgCl2 TlCl3

Computed at

2022-12-23 09:51:35.017057

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: agm004890787).

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 agm004890787
data_agm004890787
_cell_length_a     7.14808
_cell_length_b     7.14808
_cell_length_c     8.38215
_cell_angle_alpha  115.23848
_cell_angle_beta   115.23848
_cell_angle_gamma  90.00000
_cell_volume       341.66055
_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 0.75000 0.25000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.25000 0.75000 0.50000 1.00000
  Cl1 Cl 0.71628 0.84547 0.05332 1.00000
  Cl2 Cl 0.33704 0.20785 0.05332 1.00000
  Cl3 Cl 0.57777 0.68587 0.52028 1.00000
  Cl4 Cl 0.94251 0.83441 0.52028 1.00000
  Cl5 Cl 0.16559 0.42223 0.47972 1.00000
  Cl6 Cl 0.31413 0.05749 0.47972 1.00000
  Cl7 Cl 0.15453 0.66296 0.94668 1.00000
  Cl8 Cl 0.79215 0.28372 0.94668 1.00000
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