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GeTeSe

Alexandria ALEX

Alex-ID: agm002069062 · Space group: P1 (#1)

Basic Information

Formula
GeTeSe
Alex-ID
agm002069062
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
198.15
ų
Cell a
3.9132
Å
Cell b
6.5972
Å
Cell c
7.9665
Å
α angle
98.65
°
β angle
102.72
°
γ angle
90.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeTeSe
Ge
2.00 · 33.3%
Te
2.00 · 33.3%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0829
eV/atom
Formation energy
-0.0869
eV/atom
Corrected total energy
-23.0207
eV
Raw total energy
-23.0207
eV

Electronic Structure

Indirect band gap
0.3568
eV
Direct band gap
0.4738
eV
DOS at Fermi level
0.0680
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3994_spg8

Decomposition

Te GeSe

Computed at

2021-11-08 22:54:53.811676

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: agm002069062).

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 agm002069062
data_agm002069062
_cell_length_a     3.91320
_cell_length_b     6.59720
_cell_length_c     7.96652
_cell_angle_alpha  98.64944
_cell_angle_beta   102.72422
_cell_angle_gamma  90.48558
_cell_volume       198.14781
_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 0.39469 0.04344 0.24457 1.00000
  Ge2 Ge 0.23081 0.45675 0.95684 1.00000
  Te1 Te 0.27367 0.65772 0.27277 1.00000
  Te2 Te 0.64173 0.55372 0.76045 1.00000
  Se1 Se 0.97864 0.19636 0.41073 1.00000
  Se2 Se 0.25565 0.09012 0.94568 1.00000
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