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Cs8Rb3F2

Alexandria ALEX

Alex-ID: agm005646353 · Space group: R-3m (#166)

Basic Information

Formula
Cs8Rb3F2
Alex-ID
agm005646353
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
1,159.17
ų
Cell a
10.1046
Å
Cell b
10.1046
Å
Cell c
14.3488
Å
α angle
69.38
°
β angle
69.38
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs8Rb3F2
Cs
8.00 · 61.5%
Rb
3.00 · 23.1%
F
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0239
eV/atom
Formation energy
-0.8660
eV/atom
Corrected total energy
-23.8528
eV
Raw total energy
-23.8528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5818
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_4_spg166

Decomposition

RbF Cs Rb

Computed at

2023-06-18 20:06:51.787007

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: agm005646353).

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 agm005646353
data_agm005646353
_cell_length_a     10.10460
_cell_length_b     10.10460
_cell_length_c     14.34879
_cell_angle_alpha  69.38380
_cell_angle_beta   69.38380
_cell_angle_gamma  60.00000
_cell_volume       1159.17221
_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 0.33163 0.33163 0.00512 1.00000
  Cs2 Cs 0.66837 0.66837 0.99488 1.00000
  Cs3 Cs 0.28041 0.73234 0.70685 1.00000
  Cs4 Cs 0.73234 0.28041 0.70685 1.00000
  Cs5 Cs 0.28041 0.28041 0.70685 1.00000
  Cs6 Cs 0.26766 0.71959 0.29315 1.00000
  Cs7 Cs 0.71959 0.26766 0.29315 1.00000
  Cs8 Cs 0.71959 0.71959 0.29315 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.19979 0.19979 0.40063 1.00000
  Rb3 Rb 0.80021 0.80021 0.59937 1.00000
  F1 F 0.40451 0.40451 0.78648 1.00000
  F2 F 0.59549 0.59549 0.21352 1.00000
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