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Cs2RbCeF6

Alexandria ALEX

Alex-ID: agm017365443 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cs2RbCeF6
Alex-ID
agm017365443
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
245.74
ų
Cell a
6.9735
Å
Cell b
6.9735
Å
Cell c
7.1006
Å
α angle
60.37
°
β angle
60.37
°
γ angle
60.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2RbCeF6
Cs
2.00 · 20.0%
Rb
1.00 · 10.0%
Ce
1.00 · 10.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-3.5331
eV/atom
Corrected total energy
-52.4691
eV
Raw total energy
-52.4691
eV

Electronic Structure

Indirect band gap
0.4754
eV
Direct band gap
0.4760
eV
DOS at Fermi level
0.1217
Total magnetisation
1.0021
μB

Additional Information

Prototype ID

ABC2D6_376_spg139

Decomposition

Cs2RbCeF6

Computed at

2024-11-07 08:45:39.314272

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: agm017365443).

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 agm017365443
data_agm017365443
_cell_length_a     6.97347
_cell_length_b     6.97347
_cell_length_c     7.10056
_cell_angle_alpha  60.37128
_cell_angle_beta   60.37128
_cell_angle_gamma  60.11728
_cell_volume       245.74144
_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 0.25291 0.25291 0.23337 1.00000
  Cs2 Cs 0.74709 0.74709 0.76663 1.00000
  Rb1 Rb 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  F1 F 0.28617 0.82392 0.16649 1.00000
  F2 F 0.22148 0.22148 0.68337 1.00000
  F3 F 0.77852 0.77852 0.31663 1.00000
  F4 F 0.71383 0.17608 0.83351 1.00000
  F5 F 0.82392 0.28617 0.16649 1.00000
  F6 F 0.17608 0.71383 0.83351 1.00000
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