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KTlCrCl4

Alexandria ALEX

Alex-ID: agm067501351 · Space group: I4mm (#107)

Basic Information

Formula
KTlCrCl4
Alex-ID
agm067501351
Elements
4
Sites
7
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
196.78
ų
Cell a
5.0076
Å
Cell b
5.0076
Å
Cell c
8.6002
Å
α angle
73.18
°
β angle
106.82
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTlCrCl4
K
1.00 · 14.3%
Tl
1.00 · 14.3%
Cr
1.00 · 14.3%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
-1.6136
eV/atom
Corrected total energy
-29.4025
eV
Raw total energy
-29.4025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0885
eV
DOS at Fermi level
0.2175
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD4_1084_spg1

Decomposition

K3CrCl6 Tl3Cr2Cl9 TlCl Cr

Computed at

2025-06-22 10:11:46

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: agm067501351).

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 agm067501351
data_agm067501351
_cell_length_a     5.00757
_cell_length_b     5.00757
_cell_length_c     8.60018
_cell_angle_alpha  73.18127
_cell_angle_beta   106.81873
_cell_angle_gamma  90.00548
_cell_volume       196.77652
_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 0.63931 0.36069 0.28135 1.00000
  Tl1 Tl 0.35907 0.64093 0.71901 1.00000
  Cr1 Cr 0.99946 0.00054 0.99958 1.00000
  Cl1 Cl 0.50040 0.99969 0.00142 1.00000
  Cl2 Cl 0.00031 0.49960 0.00142 1.00000
  Cl3 Cl 0.15448 0.84552 0.31136 1.00000
  Cl4 Cl 0.84441 0.15559 0.68693 1.00000
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