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Cs4Rb3SrF8

Alexandria ALEX

Alex-ID: agm004717536 · Space group: R-3m (#166)

Basic Information

Formula
Cs4Rb3SrF8
Alex-ID
agm004717536
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
427.53
ų
Cell a
8.3912
Å
Cell b
8.5172
Å
Cell c
8.3949
Å
α angle
119.50
°
β angle
119.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Rb3SrF8
Cs
4.00 · 25.0%
Rb
3.00 · 18.8%
Sr
1.00 · 6.3%
F
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0831
eV/atom
Formation energy
-2.8770
eV/atom
Corrected total energy
-65.4138
eV
Raw total energy
-65.4138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9110
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

CsSrF3 CsF RbF Cs

Computed at

2022-07-05 09:18:58.368597

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: agm004717536).

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 agm004717536
data_agm004717536
_cell_length_a     8.39121
_cell_length_b     8.51718
_cell_length_c     8.39493
_cell_angle_alpha  119.49933
_cell_angle_beta   119.98535
_cell_angle_gamma  90.00000
_cell_volume       427.52631
_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 0.50000 0.00000 0.00000 1.00000
  Cs2 Cs 0.50000 0.00000 0.50000 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  Cs4 Cs 0.00000 0.00000 0.50000 1.00000
  Rb1 Rb 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.50000 0.50000 0.50000 1.00000
  Rb3 Rb 0.00000 0.50000 0.50000 1.00000
  Sr1 Sr 0.00000 0.50000 0.00000 1.00000
  F1 F 0.20790 0.69810 0.99044 1.00000
  F2 F 0.20751 0.69773 0.41501 1.00000
  F3 F 0.25621 0.26861 0.51243 1.00000
  F4 F 0.78253 0.69810 0.99044 1.00000
  F5 F 0.21747 0.30190 0.00956 1.00000
  F6 F 0.74379 0.73139 0.48757 1.00000
  F7 F 0.79249 0.30227 0.58499 1.00000
  F8 F 0.79210 0.30190 0.00956 1.00000
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