Navigation

HEAS Data Platform · Materials Science Database

Cs2ReBrF5

Alexandria ALEX

Alex-ID: agm017885951 · Space group: I4mm (#107)

Basic Information

Formula
Cs2ReBrF5
Alex-ID
agm017885951
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
223.99
ų
Cell a
6.7022
Å
Cell b
6.7022
Å
Cell c
6.7022
Å
α angle
115.96
°
β angle
115.96
°
γ angle
97.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2ReBrF5
Cs
2.00 · 22.2%
Re
1.00 · 11.1%
Br
1.00 · 11.1%
F
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0241
eV/atom
Formation energy
-2.4947
eV/atom
Corrected total energy
-45.3890
eV
Raw total energy
-45.3890
eV

Electronic Structure

Indirect band gap
1.5810
eV
Direct band gap
1.5810
eV
DOS at Fermi level
-0.0001
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC2D5_243_spg107

Decomposition

Cs2ReBr6 Cs2ReF6

Computed at

2025-01-02 09:14:45

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: agm017885951).

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 agm017885951
data_agm017885951
_cell_length_a     6.70223
_cell_length_b     6.70223
_cell_length_c     6.70223
_cell_angle_alpha  115.96183
_cell_angle_beta   115.96183
_cell_angle_gamma  97.14930
_cell_volume       223.98825
_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 0.73291 0.23291 0.50000 1.00000
  Cs2 Cs 0.23291 0.73291 0.50000 1.00000
  Re1 Re 0.99947 0.99947 0.00000 1.00000
  Br1 Br 0.28480 0.28480 0.00000 1.00000
  F1 F 0.79669 0.19245 0.00000 1.00000
  F2 F 0.19245 0.79669 0.00000 1.00000
  F3 F 0.19245 0.19245 0.39576 1.00000
  F4 F 0.79669 0.79669 0.60424 1.00000
  F5 F 0.77579 0.77579 0.00000 1.00000
Get direct link