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Re4SeBr

Alexandria ALEX

Alex-ID: agm005478331 · Space group: F-43m (#216)

Basic Information

Formula
Re4SeBr
Alex-ID
agm005478331
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
106.18
ų
Cell a
5.3152
Å
Cell b
5.3152
Å
Cell c
5.3152
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re4SeBr
Re
4.00 · 66.7%
Se
1.00 · 16.7%
Br
1.00 · 16.7%

Energy & Stability

Energy above hull
1.6235
eV/atom
Formation energy
1.4424
eV/atom
Corrected total energy
-46.3015
eV
Raw total energy
-46.3015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1706
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Re3Se4Br Re ReBr6

Computed at

2023-03-21 21:52:15.837313

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: agm005478331).

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 agm005478331
data_agm005478331
_cell_length_a     5.31521
_cell_length_b     5.31521
_cell_length_c     5.31521
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       106.18080
_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 0.62450 0.62450 0.12651 1.00000
  Re2 Re 0.62450 0.12651 0.62450 1.00000
  Re3 Re 0.62450 0.62450 0.62450 1.00000
  Re4 Re 0.12651 0.62450 0.62450 1.00000
  Se1 Se 0.25000 0.25000 0.25000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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