Navigation

HEAS Data Platform · Materials Science Database

GeSe

Alexandria ALEX

Alex-ID: agm002069079 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
GeSe
Alex-ID
agm002069079
Elements
2
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
218.10
ų
Cell a
8.9833
Å
Cell b
3.8049
Å
Cell c
6.5876
Å
α angle
90.00
°
β angle
104.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeSe
Ge
4.00 · 50.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-0.2545
eV/atom
Corrected total energy
-34.4675
eV
Raw total energy
-34.4675
eV

Electronic Structure

Indirect band gap
0.3733
eV
Direct band gap
0.5395
eV
DOS at Fermi level
0.0397
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1047_spg166

Decomposition

GeSe

Computed at

2021-11-08 22:50:56.256504

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: agm002069079).

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 agm002069079
data_agm002069079
_cell_length_a     8.98326
_cell_length_b     3.80493
_cell_length_c     6.58764
_cell_angle_alpha  90.00000
_cell_angle_beta   104.39423
_cell_angle_gamma  90.00000
_cell_volume       218.10145
_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 0.11569 0.00000 0.87251 1.00000
  Ge2 Ge 0.88431 0.00000 0.12749 1.00000
  Ge3 Ge 0.11569 0.50000 0.37251 1.00000
  Ge4 Ge 0.88431 0.50000 0.62749 1.00000
  Se1 Se 0.27126 0.00000 0.59194 1.00000
  Se2 Se 0.72874 0.00000 0.40806 1.00000
  Se3 Se 0.27126 0.50000 0.09194 1.00000
  Se4 Se 0.72874 0.50000 0.90806 1.00000
Get direct link