Navigation

HEAS Data Platform · Materials Science Database

Tl5GeSe5

Alexandria ALEX

Alex-ID: agm003672472 · Space group: C2/m (#12)

Basic Information

Formula
Tl5GeSe5
Alex-ID
agm003672472
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
330.67
ų
Cell a
6.0320
Å
Cell b
7.2005
Å
Cell c
8.5759
Å
α angle
101.01
°
β angle
90.00
°
γ angle
114.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5GeSe5
Tl
5.00 · 45.5%
Ge
1.00 · 9.1%
Se
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1540
eV/atom
Formation energy
-0.2222
eV/atom
Corrected total energy
-36.3464
eV
Raw total energy
-36.3464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2302
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_41_spg12

Decomposition

Tl2Se5 Tl4GeSe4 Tl2Se

Computed at

2022-04-09 12:46:04.888963

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: agm003672472).

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 agm003672472
data_agm003672472
_cell_length_a     6.03200
_cell_length_b     7.20054
_cell_length_c     8.57586
_cell_angle_alpha  101.01075
_cell_angle_beta   90.00000
_cell_angle_gamma  114.76248
_cell_volume       330.66597
_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 0.64814 0.29628 0.37389 1.00000
  Tl2 Tl 0.68338 0.36676 0.87741 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.31662 0.63324 0.12259 1.00000
  Tl5 Tl 0.35186 0.70372 0.62611 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.83753 0.67505 0.17540 1.00000
  Se2 Se 0.84384 0.68768 0.71347 1.00000
  Se3 Se 0.50000 0.00000 0.00000 1.00000
  Se4 Se 0.15616 0.31232 0.28653 1.00000
  Se5 Se 0.16247 0.32495 0.82460 1.00000
Get direct link