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KTlCl4

Alexandria ALEX

Alex-ID: agm075688331 · Space group: P2_1/m (#11)

Basic Information

Formula
KTlCl4
Alex-ID
agm075688331
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
436.94
ų
Cell a
6.7299
Å
Cell b
10.0069
Å
Cell c
8.6537
Å
α angle
90.00
°
β angle
131.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTlCl4
K
2.00 · 16.7%
Tl
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-1.5207
eV/atom
Corrected total energy
-35.2161
eV
Raw total energy
-35.2161
eV

Electronic Structure

Indirect band gap
2.5025
eV
Direct band gap
2.5025
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_801_spg2

Decomposition

KTlCl4

Computed at

2025-03-14 13:13:27

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: agm075688331).

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 agm075688331
data_agm075688331
_cell_length_a     6.72993
_cell_length_b     10.00686
_cell_length_c     8.65371
_cell_angle_alpha  90.00000
_cell_angle_beta   131.43245
_cell_angle_gamma  90.00000
_cell_volume       436.93804
_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 0.40213 0.25000 0.59018 1.00000
  K2 K 0.59787 0.75000 0.40982 1.00000
  Tl1 Tl 0.61255 0.75000 0.91544 1.00000
  Tl2 Tl 0.38745 0.25000 0.08456 1.00000
  Cl1 Cl 0.62903 0.55877 0.74278 1.00000
  Cl2 Cl 0.37097 0.44123 0.25722 1.00000
  Cl3 Cl 0.37097 0.05877 0.25722 1.00000
  Cl4 Cl 0.62903 0.94123 0.74278 1.00000
  Cl5 Cl 0.01344 0.25000 0.70650 1.00000
  Cl6 Cl 0.98656 0.75000 0.29350 1.00000
  Cl7 Cl 0.22005 0.75000 0.88210 1.00000
  Cl8 Cl 0.77995 0.25000 0.11790 1.00000
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