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KMgTlCl4

Alexandria ALEX

Alex-ID: agm065645882 · Space group: I4mm (#107)

Basic Information

Formula
KMgTlCl4
Alex-ID
agm065645882
Elements
4
Sites
7
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
198.66
ų
Cell a
8.7102
Å
Cell b
8.7102
Å
Cell c
8.7102
Å
α angle
146.67
°
β angle
146.67
°
γ angle
47.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMgTlCl4
K
1.00 · 14.3%
Mg
1.00 · 14.3%
Tl
1.00 · 14.3%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-1.9816
eV/atom
Corrected total energy
-23.9498
eV
Raw total energy
-23.9498
eV

Electronic Structure

Indirect band gap
4.5263
eV
Direct band gap
4.5293
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_88_spg107

Decomposition

KTl3Cl4 K2Mg3Cl8

Computed at

2025-04-18 12:45:04

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: agm065645882).

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 agm065645882
data_agm065645882
_cell_length_a     8.71016
_cell_length_b     8.71016
_cell_length_c     8.71016
_cell_angle_alpha  146.67363
_cell_angle_beta   146.67363
_cell_angle_gamma  47.84727
_cell_volume       198.66292
_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 0.64254 0.64254 0.00000 1.00000
  Mg1 Mg 0.00008 0.00008 0.00000 1.00000
  Tl1 Tl 0.35541 0.35541 0.00000 1.00000
  Cl1 Cl 0.00111 0.50111 0.50000 1.00000
  Cl2 Cl 0.50111 0.00111 0.50000 1.00000
  Cl3 Cl 0.15864 0.15864 0.00000 1.00000
  Cl4 Cl 0.84146 0.84146 0.00000 1.00000
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