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Cs2ReF8

Alexandria ALEX

Alex-ID: agm080917011 · Space group: Imm2 (#44)

Basic Information

Formula
Cs2ReF8
Alex-ID
agm080917011
Elements
3
Sites
11
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
266.90
ų
Cell a
7.0654
Å
Cell b
7.3079
Å
Cell c
7.3163
Å
α angle
57.85
°
β angle
61.19
°
γ angle
61.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2ReF8
Cs
2.00 · 18.2%
Re
1.00 · 9.1%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.8015
eV/atom
Corrected total energy
-56.3414
eV
Raw total energy
-56.3414
eV

Electronic Structure

Indirect band gap
1.1232
eV
Direct band gap
1.1829
eV
DOS at Fermi level
-0.0231
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C8_570_spg12

Decomposition

Cs2ReF8

Computed at

2025-02-24 02:29:43

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: agm080917011).

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 agm080917011
data_agm080917011
_cell_length_a     7.06541
_cell_length_b     7.30786
_cell_length_c     7.31630
_cell_angle_alpha  57.85117
_cell_angle_beta   61.18822
_cell_angle_gamma  61.14354
_cell_volume       266.90463
_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 0.36350 0.26229 0.19409 1.00000
  Cs2 Cs 0.81798 0.80627 0.73702 1.00000
  Re1 Re 0.09093 0.99375 0.00629 1.00000
  F1 F 0.03647 0.73310 0.04365 1.00000
  F2 F 0.14572 0.95482 0.26723 1.00000
  F3 F 0.32525 0.14450 0.85943 1.00000
  F4 F 0.81404 0.95103 0.26532 1.00000
  F5 F 0.93119 0.29568 0.01891 1.00000
  F6 F 0.25039 0.98255 0.70423 1.00000
  F7 F 0.36819 0.73420 0.04823 1.00000
  F8 F 0.85637 0.14182 0.85560 1.00000
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