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Re(GeSe4)2

Alexandria ALEX

Alex-ID: agm003522809 · Space group: C2/m (#12)

Basic Information

Formula
Re(GeSe4)2
Alex-ID
agm003522809
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
292.81
ų
Cell a
5.7364
Å
Cell b
7.4027
Å
Cell c
7.4027
Å
α angle
69.60
°
β angle
84.77
°
γ angle
84.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re(GeSe4)2
Re
1.00 · 9.1%
Ge
2.00 · 18.2%
Se
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2461
eV/atom
Formation energy
-0.0109
eV/atom
Corrected total energy
-49.7270
eV
Raw total energy
-49.7270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6866
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C8_324_spg12

Decomposition

Ge4Se9 Se ReSe2

Computed at

2022-03-15 08:22:33.349169

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: agm003522809).

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 agm003522809
data_agm003522809
_cell_length_a     5.73637
_cell_length_b     7.40271
_cell_length_c     7.40271
_cell_angle_alpha  69.59666
_cell_angle_beta   84.76825
_cell_angle_gamma  84.76825
_cell_volume       292.80948
_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
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.41505 0.18624 0.18624 1.00000
  Ge2 Ge 0.58495 0.81376 0.81376 1.00000
  Se1 Se 0.70637 0.15088 0.73724 1.00000
  Se2 Se 0.29363 0.26276 0.84912 1.00000
  Se3 Se 0.83507 0.19494 0.19494 1.00000
  Se4 Se 0.16493 0.80506 0.80506 1.00000
  Se5 Se 0.70637 0.73724 0.15088 1.00000
  Se6 Se 0.29363 0.84912 0.26276 1.00000
  Se7 Se 0.21190 0.35921 0.35921 1.00000
  Se8 Se 0.78810 0.64079 0.64079 1.00000
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