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ReSe5

Alexandria ALEX

Alex-ID: agm005463873 · Space group: P4/mmm (#123)

Basic Information

Formula
ReSe5
Alex-ID
agm005463873
Elements
2
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
127.69
ų
Cell a
3.0792
Å
Cell b
3.0792
Å
Cell c
13.4677
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReSe5
Re
1.00 · 16.7%
Se
5.00 · 83.3%

Energy & Stability

Energy above hull
0.5721
eV/atom
Formation energy
0.3723
eV/atom
Corrected total energy
-27.6673
eV
Raw total energy
-27.6673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3047
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_6_spg123

Decomposition

ReSe2 Se

Computed at

2023-03-21 21:37:23.103646

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: agm005463873).

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 agm005463873
data_agm005463873
_cell_length_a     3.07921
_cell_length_b     3.07921
_cell_length_c     13.46767
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       127.69417
_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 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.00000 0.00000 0.88449 1.00000
  Se2 Se 0.00000 0.00000 0.11551 1.00000
  Se3 Se 0.50000 0.50000 0.63811 1.00000
  Se4 Se 0.50000 0.50000 0.36189 1.00000
  Se5 Se 0.00000 0.00000 0.50000 1.00000
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