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TlCu2GeSe4

Alexandria ALEX

Alex-ID: agm004787005 · Space group: I-42m (#121)

Basic Information

Formula
TlCu2GeSe4
Alex-ID
agm004787005
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
202.37
ų
Cell a
6.1845
Å
Cell b
6.1837
Å
Cell c
6.8624
Å
α angle
116.73
°
β angle
116.74
°
γ angle
90.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCu2GeSe4
Tl
1.00 · 12.5%
Cu
2.00 · 25.0%
Ge
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0597
eV/atom
Formation energy
-0.2168
eV/atom
Corrected total energy
-31.0007
eV
Raw total energy
-31.0007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8783
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_41_spg42

Decomposition

Tl2GeSe3 Tl4GeSe4 Cu3GeSe4 Se

Computed at

2023-01-21 22:37:48.927913

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: agm004787005).

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 agm004787005
data_agm004787005
_cell_length_a     6.18448
_cell_length_b     6.18366
_cell_length_c     6.86237
_cell_angle_alpha  116.73083
_cell_angle_beta   116.73928
_cell_angle_gamma  90.08599
_cell_volume       202.37032
_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 0.00061 0.00062 0.00125 1.00000
  Cu1 Cu 0.75012 0.25008 0.50022 1.00000
  Cu2 Cu 0.25003 0.75006 0.50005 1.00000
  Ge1 Ge 0.49989 0.49990 0.99981 1.00000
  Se1 Se 0.56839 0.56840 0.70783 1.00000
  Se2 Se 0.43179 0.86002 0.29175 1.00000
  Se3 Se 0.86000 0.43179 0.29180 1.00000
  Se4 Se 0.13947 0.13942 0.70788 1.00000
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