Navigation

HEAS Data Platform · Materials Science Database

GeSeBr2

Alexandria ALEX

Alex-ID: agm005704525 · Space group: Pnna (#52)

Basic Information

Formula
GeSeBr2
Alex-ID
agm005704525
Elements
3
Sites
16
Space group
Pnna (#52)
Crystal system
orthorhombic
Volume
693.65
ų
Cell a
5.8521
Å
Cell b
6.8268
Å
Cell c
17.3624
Å
α angle
90.08
°
β angle
90.00
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeSeBr2
Ge
4.00 · 25.0%
Se
4.00 · 25.0%
Br
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-0.4744
eV/atom
Corrected total energy
-53.4057
eV
Raw total energy
-53.4057
eV

Electronic Structure

Indirect band gap
2.2136
eV
Direct band gap
2.3397
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9022_spg52

Decomposition

GeBr4 GeSe2

Computed at

2023-07-14 16:33:20.009039

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: agm005704525).

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 agm005704525
data_agm005704525
_cell_length_a     5.85209
_cell_length_b     6.82681
_cell_length_c     17.36239
_cell_angle_alpha  90.08304
_cell_angle_beta   89.99810
_cell_angle_gamma  90.01952
_cell_volume       693.64614
_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 0.00005 0.25062 0.31784 1.00000
  Ge2 Ge 0.99995 0.74938 0.68216 1.00000
  Ge3 Ge 0.50006 0.24944 0.18207 1.00000
  Ge4 Ge 0.49994 0.75056 0.81793 1.00000
  Se1 Se 0.74985 0.53539 0.75019 1.00000
  Se2 Se 0.25015 0.46461 0.24981 1.00000
  Se3 Se 0.25000 0.96455 0.74991 1.00000
  Se4 Se 0.75000 0.03545 0.25009 1.00000
  Br1 Br 0.30748 0.02503 0.10481 1.00000
  Br2 Br 0.69252 0.97497 0.89519 1.00000
  Br3 Br 0.80762 0.47500 0.39511 1.00000
  Br4 Br 0.19238 0.52500 0.60489 1.00000
  Br5 Br 0.30736 0.52716 0.89541 1.00000
  Br6 Br 0.69264 0.47284 0.10459 1.00000
  Br7 Br 0.80755 0.97279 0.60469 1.00000
  Br8 Br 0.19245 0.02721 0.39531 1.00000
Get direct link