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ReSe

Alexandria ALEX

Alex-ID: agm005481601 · Space group: Cm (#8)

Basic Information

Formula
ReSe
Alex-ID
agm005481601
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
126.82
ų
Cell a
6.8236
Å
Cell b
6.8236
Å
Cell c
6.3713
Å
α angle
78.09
°
β angle
78.09
°
γ angle
25.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReSe
Re
3.00 · 50.0%
Se
3.00 · 50.0%

Energy & Stability

Energy above hull
0.4397
eV/atom
Formation energy
0.1401
eV/atom
Corrected total energy
-46.9756
eV
Raw total energy
-46.9756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0220
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1586_spg8

Decomposition

ReSe2 Re

Computed at

2023-03-21 22:14:53.679757

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: agm005481601).

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 agm005481601
data_agm005481601
_cell_length_a     6.82357
_cell_length_b     6.82357
_cell_length_c     6.37132
_cell_angle_alpha  78.08710
_cell_angle_beta   78.08710
_cell_angle_gamma  25.93938
_cell_volume       126.81826
_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 0.05957 0.05957 0.99452 1.00000
  Re2 Re 0.41292 0.41292 0.16910 1.00000
  Re3 Re 0.57944 0.57944 0.32918 1.00000
  Se1 Se 0.64057 0.64057 0.68517 1.00000
  Se2 Se 0.91750 0.91750 0.49108 1.00000
  Se3 Se 0.22332 0.22332 0.16428 1.00000
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