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Cs2ReBr6

Alexandria ALEX

Alex-ID: agm028601451 · Space group: C2/m (#12)

Basic Information

Formula
Cs2ReBr6
Alex-ID
agm028601451
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
344.66
ų
Cell a
7.7356
Å
Cell b
7.7356
Å
Cell c
6.8253
Å
α angle
81.90
°
β angle
98.10
°
γ angle
121.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2ReBr6
Cs
2.00 · 22.2%
Re
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
-1.0075
eV/atom
Corrected total energy
-33.2653
eV
Raw total energy
-33.2653
eV

Electronic Structure

Indirect band gap
1.0850
eV
Direct band gap
1.0987
eV
DOS at Fermi level
-0.0141
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C6_0_spg164

Decomposition

Cs2ReBr6

Computed at

2024-12-16 01:28:02

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: agm028601451).

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 agm028601451
data_agm028601451
_cell_length_a     7.73557
_cell_length_b     7.73557
_cell_length_c     6.82533
_cell_angle_alpha  81.89831
_cell_angle_beta   98.10169
_cell_angle_gamma  121.22564
_cell_volume       344.65607
_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
  Cs1 Cs 0.34704 0.65296 0.72705 1.00000
  Cs2 Cs 0.65296 0.34704 0.27295 1.00000
  Re1 Re 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.85628 0.66914 0.72002 1.00000
  Br2 Br 0.66914 0.85628 0.27998 1.00000
  Br3 Br 0.14372 0.33086 0.27998 1.00000
  Br4 Br 0.33086 0.14372 0.72002 1.00000
  Br5 Br 0.86209 0.13791 0.71184 1.00000
  Br6 Br 0.13791 0.86209 0.28816 1.00000
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