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Ge2TeSe4

Alexandria ALEX

Alex-ID: agm003451237 · Space group: I4/m (#87)

Basic Information

Formula
Ge2TeSe4
Alex-ID
agm003451237
Elements
3
Sites
7
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
195.25
ų
Cell a
6.3475
Å
Cell b
6.3475
Å
Cell c
6.3475
Å
α angle
106.57
°
β angle
106.57
°
γ angle
115.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge2TeSe4
Ge
2.00 · 28.6%
Te
1.00 · 14.3%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1723
eV/atom
Formation energy
-0.0598
eV/atom
Corrected total energy
-26.7575
eV
Raw total energy
-26.7575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
3.1158
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_31_spg87

Decomposition

GeSe2 Te

Computed at

2022-02-17 15:01:58.238832

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: agm003451237).

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 agm003451237
data_agm003451237
_cell_length_a     6.34746
_cell_length_b     6.34746
_cell_length_c     6.34746
_cell_angle_alpha  106.56904
_cell_angle_beta   106.56904
_cell_angle_gamma  115.44593
_cell_volume       195.24694
_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
  Ge1 Ge 0.25000 0.75000 0.50000 1.00000
  Ge2 Ge 0.75000 0.25000 0.50000 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.31281 0.17837 0.49118 1.00000
  Se2 Se 0.82163 0.31281 0.13444 1.00000
  Se3 Se 0.17837 0.68719 0.86556 1.00000
  Se4 Se 0.68719 0.82163 0.50882 1.00000
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