Navigation

HEAS Data Platform · Materials Science Database

TlSnGeSe4

Alexandria ALEX

Alex-ID: agm005048635 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
TlSnGeSe4
Alex-ID
agm005048635
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
408.05
ų
Cell a
6.6622
Å
Cell b
7.1537
Å
Cell c
9.0427
Å
α angle
90.00
°
β angle
108.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlSnGeSe4
Tl
2.00 · 14.3%
Sn
2.00 · 14.3%
Ge
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0770
eV/atom
Formation energy
-0.2859
eV/atom
Corrected total energy
-53.9009
eV
Raw total energy
-53.9009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7796
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_567_spg11

Decomposition

SnSe2 Tl2Ge2Se5 SnSe

Computed at

2022-07-31 21:24:12.672647

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: agm005048635).

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 agm005048635
data_agm005048635
_cell_length_a     6.66225
_cell_length_b     7.15369
_cell_length_c     9.04275
_cell_angle_alpha  90.00000
_cell_angle_beta   108.77234
_cell_angle_gamma  90.00000
_cell_volume       408.04852
_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 0.75545 0.75000 0.93700 1.00000
  Tl2 Tl 0.24455 0.25000 0.06300 1.00000
  Sn1 Sn 0.77665 0.75000 0.45079 1.00000
  Sn2 Sn 0.22335 0.25000 0.54921 1.00000
  Ge1 Ge 0.22189 0.75000 0.32250 1.00000
  Ge2 Ge 0.77811 0.25000 0.67750 1.00000
  Se1 Se 0.01873 0.50888 0.72130 1.00000
  Se2 Se 0.98127 0.00888 0.27870 1.00000
  Se3 Se 0.98127 0.49112 0.27870 1.00000
  Se4 Se 0.01873 0.99112 0.72130 1.00000
  Se5 Se 0.43629 0.75000 0.15997 1.00000
  Se6 Se 0.56371 0.25000 0.84003 1.00000
  Se7 Se 0.45350 0.75000 0.58423 1.00000
  Se8 Se 0.54650 0.25000 0.41577 1.00000
Get direct link