Navigation

HEAS Data Platform · Materials Science Database

Ce2Tl3ZnS6

Alexandria ALEX

Alex-ID: agm004640969 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Tl3ZnS6
Alex-ID
agm004640969
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
315.33
ų
Cell a
6.9529
Å
Cell b
6.9529
Å
Cell c
7.8535
Å
α angle
98.76
°
β angle
98.76
°
γ angle
119.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Tl3ZnS6
Ce
2.00 · 16.7%
Tl
3.00 · 25.0%
Zn
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0859
eV/atom
Formation energy
-1.4111
eV/atom
Corrected total energy
-61.9425
eV
Raw total energy
-57.9618
eV

Electronic Structure

Indirect band gap
0.0066
eV
Direct band gap
0.0066
eV
DOS at Fermi level
7.2454
Total magnetisation
1.0396
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Ce(TlS)4 Ce2S3 Ce3S5 ZnS

Computed at

2022-06-30 05:29:07.662668

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: agm004640969).

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 agm004640969
data_agm004640969
_cell_length_a     6.95292
_cell_length_b     6.95292
_cell_length_c     7.85353
_cell_angle_alpha  98.75521
_cell_angle_beta   98.75521
_cell_angle_gamma  119.40660
_cell_volume       315.33272
_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
  Ce1 Ce 0.33361 0.66639 0.00000 1.00000
  Ce2 Ce 0.66639 0.33361 0.00000 1.00000
  Tl1 Tl 0.16883 0.83117 0.50000 1.00000
  Tl2 Tl 0.83117 0.16883 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  S1 S 0.93446 0.61936 0.80783 1.00000
  S2 S 0.74016 0.74016 0.20449 1.00000
  S3 S 0.06554 0.38064 0.19217 1.00000
  S4 S 0.61936 0.93446 0.80783 1.00000
  S5 S 0.25984 0.25984 0.79551 1.00000
  S6 S 0.38064 0.06554 0.19217 1.00000
Get direct link