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CsReF8

Alexandria ALEX

Alex-ID: agm080938111 · Space group: P1 (#1)

Basic Information

Formula
CsReF8
Alex-ID
agm080938111
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
180.75
ų
Cell a
5.7528
Å
Cell b
6.5471
Å
Cell c
6.2391
Å
α angle
88.59
°
β angle
115.85
°
γ angle
118.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsReF8
Cs
1.00 · 10.0%
Re
1.00 · 10.0%
F
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-2.6110
eV/atom
Corrected total energy
-50.7787
eV
Raw total energy
-50.7787
eV

Electronic Structure

Indirect band gap
1.6395
eV
Direct band gap
1.6892
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC8_48_spg160

Decomposition

CsReF8

Computed at

2025-02-26 22:17:22

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: agm080938111).

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 agm080938111
data_agm080938111
_cell_length_a     5.75284
_cell_length_b     6.54712
_cell_length_c     6.23912
_cell_angle_alpha  88.58881
_cell_angle_beta   115.85163
_cell_angle_gamma  118.51563
_cell_volume       180.74735
_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 0.99672 0.48426 0.49468 1.00000
  Re1 Re 0.00057 0.00116 0.00064 1.00000
  F1 F 0.38702 0.20731 0.01707 1.00000
  F2 F 0.58898 0.93036 0.83606 1.00000
  F3 F 0.24914 0.19243 0.33481 1.00000
  F4 F 0.77922 0.67651 0.81136 1.00000
  F5 F 0.24216 0.86222 0.15843 1.00000
  F6 F 0.81262 0.82307 0.18634 1.00000
  F7 F 0.92779 0.02014 0.67068 1.00000
  F8 F 0.01579 0.30255 0.98994 1.00000
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