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TlZnCrCl6

Alexandria ALEX

Alex-ID: agm005099612 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
TlZnCrCl6
Alex-ID
agm005099612
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
249.37
ų
Cell a
6.3359
Å
Cell b
6.3358
Å
Cell c
7.1730
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlZnCrCl6
Tl
1.00 · 11.1%
Zn
1.00 · 11.1%
Cr
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0331
eV/atom
Formation energy
-1.4829
eV/atom
Corrected total energy
-34.1372
eV
Raw total energy
-34.1372
eV

Electronic Structure

Indirect band gap
1.6340
eV
Direct band gap
1.6746
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Tl3Cr2Cl9 ZnCl2 CrCl3

Computed at

2022-08-12 12:05:46.613880

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: agm005099612).

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 agm005099612
data_agm005099612
_cell_length_a     6.33594
_cell_length_b     6.33584
_cell_length_c     7.17296
_cell_angle_alpha  89.99596
_cell_angle_beta   90.00067
_cell_angle_gamma  60.00130
_cell_volume       249.37322
_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 0.99995 0.99999 0.99999 1.00000
  Zn1 Zn 0.33332 0.33335 0.50002 1.00000
  Cr1 Cr 0.66667 0.66669 0.49999 1.00000
  Cl1 Cl 0.98572 0.37796 0.30955 1.00000
  Cl2 Cl 0.37794 0.98573 0.69041 1.00000
  Cl3 Cl 0.63626 0.37800 0.69040 1.00000
  Cl4 Cl 0.98569 0.63630 0.69041 1.00000
  Cl5 Cl 0.37795 0.63629 0.30956 1.00000
  Cl6 Cl 0.63626 0.98574 0.30956 1.00000
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