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ReSe4

Alexandria ALEX

Alex-ID: agm005528720 · Space group: I-43m (#217)

Alexandria Database API

Basic Information

Formula
ReSe4
Alex-ID
agm005528720
Elements
2
Sites
20
Space group
I-43m (#217)
Crystal system
cubic
Volume
455.20
ų
Cell a
8.3935
Å
Cell b
8.3935
Å
Cell c
8.3935
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReSe4
Re
4.00 · 20.0%
Se
16.00 · 80.0%

Energy & Stability

Energy above hull
0.6171
eV/atom
Formation energy
0.3774
eV/atom
Corrected total energy
-98.0932
eV
Raw total energy
-98.0932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.2193
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4_44_spg217

Decomposition

ReSe2 Se

Computed at

2023-10-29 21:11:09

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: agm005528720).

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 agm005528720
data_agm005528720
_cell_length_a     8.39349
_cell_length_b     8.39350
_cell_length_c     8.39350
_cell_angle_alpha  109.47118
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       455.20484
_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 0.19617 0.00000 0.00000 1.00000
  Re2 Re 0.00000 0.19617 0.00000 1.00000
  Re3 Re 0.00000 0.00000 0.19617 1.00000
  Re4 Re 0.80383 0.80383 0.80383 1.00000
  Se1 Se 0.48272 0.00000 0.00000 1.00000
  Se2 Se 0.00000 0.48272 0.00000 1.00000
  Se3 Se 0.00000 0.00000 0.48272 1.00000
  Se4 Se 0.51728 0.51728 0.51728 1.00000
  Se5 Se 0.00000 0.30706 0.30706 1.00000
  Se6 Se 1.00000 0.69294 0.69294 1.00000
  Se7 Se 0.69294 0.00000 0.69294 1.00000
  Se8 Se 0.30706 0.00000 0.30706 1.00000
  Se9 Se 0.69294 0.69294 0.00000 1.00000
  Se10 Se 0.30706 0.30706 0.00000 1.00000
  Se11 Se 0.50000 0.24872 0.74872 1.00000
  Se12 Se 0.50000 0.75128 0.25128 1.00000
  Se13 Se 0.25128 0.50000 0.75128 1.00000
  Se14 Se 0.74872 0.50000 0.24872 1.00000
  Se15 Se 0.75128 0.25128 0.50000 1.00000
  Se16 Se 0.24872 0.74872 0.50000 1.00000
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