Navigation

HEAS Data Platform · Materials Science Database

Cs2Tl(ZnSe2)2

Alexandria ALEX

Alex-ID: agm004563451 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Tl(ZnSe2)2
Alex-ID
agm004563451
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.34
ų
Cell a
4.1842
Å
Cell b
8.4001
Å
Cell c
8.9387
Å
α angle
109.78
°
β angle
103.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Tl(ZnSe2)2
Cs
2.00 · 22.2%
Tl
1.00 · 11.1%
Zn
2.00 · 22.2%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0560
eV/atom
Formation energy
-0.7811
eV/atom
Corrected total energy
-27.6278
eV
Raw total energy
-27.6278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5101
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_134_spg12

Decomposition

Cs3TlSe3 CsTlSe2 Tl2Se Cs2Zn3Se4

Computed at

2022-06-19 23:22:37.851479

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: agm004563451).

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 agm004563451
data_agm004563451
_cell_length_a     4.18417
_cell_length_b     8.40012
_cell_length_c     8.93873
_cell_angle_alpha  109.78349
_cell_angle_beta   103.53546
_cell_angle_gamma  90.00000
_cell_volume       286.34067
_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
  Cs1 Cs 0.12896 0.52704 0.25793 1.00000
  Cs2 Cs 0.87104 0.47296 0.74207 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.67511 0.97546 0.35022 1.00000
  Zn2 Zn 0.32489 0.02454 0.64978 1.00000
  Se1 Se 0.21180 0.16010 0.42360 1.00000
  Se2 Se 0.78820 0.83990 0.57640 1.00000
  Se3 Se 0.53425 0.77071 0.06851 1.00000
  Se4 Se 0.46575 0.22929 0.93149 1.00000
Get direct link