Navigation

HEAS Data Platform · Materials Science Database

Tl6CrCl8

Alexandria ALEX

Alex-ID: agm072899356 · Space group: P-1 (#2)

Basic Information

Formula
Tl6CrCl8
Alex-ID
agm072899356
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
521.92
ų
Cell a
7.7869
Å
Cell b
8.0732
Å
Cell c
9.6444
Å
α angle
86.07
°
β angle
97.94
°
γ angle
119.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl6CrCl8
Tl
6.00 · 40.0%
Cr
1.00 · 6.7%
Cl
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0394
eV/atom
Formation energy
-1.2964
eV/atom
Corrected total energy
-53.2983
eV
Raw total energy
-53.2983
eV

Electronic Structure

Indirect band gap
0.9728
eV
Direct band gap
1.0066
eV
DOS at Fermi level
-0.0720
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB6C8_572_spg2

Decomposition

Tl3Cr2Cl9 Cr TlCl

Computed at

2024-10-05 16:54:45.409177

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: agm072899356).

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 agm072899356
data_agm072899356
_cell_length_a     7.78692
_cell_length_b     8.07319
_cell_length_c     9.64445
_cell_angle_alpha  86.06517
_cell_angle_beta   97.93801
_cell_angle_gamma  119.63977
_cell_volume       521.91830
_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
  Tl1 Tl 0.60899 0.47030 0.74048 1.00000
  Tl2 Tl 0.17665 0.90294 0.42406 1.00000
  Tl3 Tl 0.34327 0.74670 0.86522 1.00000
  Tl4 Tl 0.39101 0.52970 0.25952 1.00000
  Tl5 Tl 0.82335 0.09706 0.57594 1.00000
  Tl6 Tl 0.65673 0.25330 0.13478 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.72308 0.70261 0.04169 1.00000
  Cl2 Cl 0.27692 0.29739 0.95831 1.00000
  Cl3 Cl 0.28430 0.85699 0.15102 1.00000
  Cl4 Cl 0.98520 0.11853 0.21862 1.00000
  Cl5 Cl 0.44169 0.72106 0.55232 1.00000
  Cl6 Cl 0.71570 0.14301 0.84898 1.00000
  Cl7 Cl 0.01480 0.88147 0.78138 1.00000
  Cl8 Cl 0.55831 0.27894 0.44768 1.00000
Get direct link