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GeSe2

Alexandria ALEX

Alex-ID: agm005259547 · Space group: Fdd2 (#43)

Basic Information

Formula
GeSe2
Alex-ID
agm005259547
Elements
2
Sites
18
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
614.42
ų
Cell a
13.4129
Å
Cell b
12.8672
Å
Cell c
7.2647
Å
α angle
78.14
°
β angle
69.85
°
γ angle
32.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeSe2
Ge
6.00 · 33.3%
Se
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-0.2642
eV/atom
Corrected total energy
-74.3470
eV
Raw total energy
-74.3469
eV

Electronic Structure

Indirect band gap
1.4699
eV
Direct band gap
1.5426
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2317_spg43

Decomposition

GeSe2

Computed at

2023-05-07 14:20:59.248681

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: agm005259547).

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 agm005259547
data_agm005259547
_cell_length_a     13.41286
_cell_length_b     12.86716
_cell_length_c     7.26467
_cell_angle_alpha  78.13622
_cell_angle_beta   69.85493
_cell_angle_gamma  32.00885
_cell_volume       614.42146
_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 0.23148 0.26852 0.26852 1.00000
  Ge2 Ge 0.98148 0.01852 0.01852 1.00000
  Ge3 Ge 0.52335 0.25289 0.24734 1.00000
  Ge4 Ge 0.97642 0.24734 0.25289 1.00000
  Ge5 Ge 0.00266 0.27358 0.72665 1.00000
  Ge6 Ge 0.99711 0.72665 0.27358 1.00000
  Se1 Se 0.52253 0.12328 0.05485 1.00000
  Se2 Se 0.29933 0.05485 0.12328 1.00000
  Se3 Se 0.19515 0.95067 0.72747 1.00000
  Se4 Se 0.12672 0.72747 0.95067 1.00000
  Se5 Se 0.23391 0.22279 0.60565 1.00000
  Se6 Se 0.93766 0.60565 0.22279 1.00000
  Se7 Se 0.64435 0.31234 0.01609 1.00000
  Se8 Se 0.02721 0.01609 0.31234 1.00000
  Se9 Se 0.20218 0.55456 0.47612 1.00000
  Se10 Se 0.76714 0.47612 0.55456 1.00000
  Se11 Se 0.77388 0.48286 0.04782 1.00000
  Se12 Se 0.69544 0.04782 0.48286 1.00000
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