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Ge6TeSe5

Alexandria ALEX

Alex-ID: agm042989092 · Space group: C2/m (#12)

Basic Information

Formula
Ge6TeSe5
Alex-ID
agm042989092
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.54
ų
Cell a
9.0778
Å
Cell b
9.0778
Å
Cell c
8.2487
Å
α angle
77.42
°
β angle
102.58
°
γ angle
154.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge6TeSe5
Ge
6.00 · 50.0%
Te
1.00 · 8.3%
Se
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0444
eV/atom
Formation energy
-0.1837
eV/atom
Corrected total energy
-50.5034
eV
Raw total energy
-50.5033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
0.2853
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

GeTe GeSe

Computed at

2024-10-28 12:55:44

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: agm042989092).

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 agm042989092
data_agm042989092
_cell_length_a     9.07784
_cell_length_b     9.07784
_cell_length_c     8.24872
_cell_angle_alpha  77.42220
_cell_angle_beta   102.57780
_cell_angle_gamma  154.37649
_cell_volume       286.53890
_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 0.32952 0.67048 0.88988 1.00000
  Ge2 Ge 0.66632 0.33368 0.60435 1.00000
  Ge3 Ge 0.67048 0.32952 0.11012 1.00000
  Ge4 Ge 0.99871 0.00129 0.26232 1.00000
  Ge5 Ge 0.00129 0.99871 0.73768 1.00000
  Ge6 Ge 0.33368 0.66632 0.39565 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
  Se2 Se 0.83791 0.16209 0.18000 1.00000
  Se3 Se 0.16209 0.83791 0.82000 1.00000
  Se4 Se 0.83094 0.16906 0.67576 1.00000
  Se5 Se 0.16906 0.83094 0.32424 1.00000
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