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Rb2Ce(Br2F)2

Alexandria ALEX

Alex-ID: agm004565097 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Ce(Br2F)2
Alex-ID
agm004565097
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
295.11
ų
Cell a
6.0351
Å
Cell b
7.3774
Å
Cell c
7.3774
Å
α angle
67.00
°
β angle
79.55
°
γ angle
79.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ce(Br2F)2
Rb
2.00 · 22.2%
Ce
1.00 · 11.1%
Br
4.00 · 44.4%
F
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-2.3681
eV/atom
Corrected total energy
-38.7145
eV
Raw total energy
-38.7145
eV

Electronic Structure

Indirect band gap
1.0667
eV
Direct band gap
1.0669
eV
DOS at Fermi level
-0.0339
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_93_spg12

Decomposition

RbCe2F8 Rb2CeBr6 RbBr3 RbBr

Computed at

2022-06-19 13:01:12.923288

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: agm004565097).

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 agm004565097
data_agm004565097
_cell_length_a     6.03506
_cell_length_b     7.37741
_cell_length_c     7.37741
_cell_angle_alpha  67.00046
_cell_angle_beta   79.54714
_cell_angle_gamma  79.54714
_cell_volume       295.11192
_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
  Rb1 Rb 0.17114 0.67330 0.67330 1.00000
  Rb2 Rb 0.82886 0.32670 0.32670 1.00000
  Ce1 Ce 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.29674 0.64230 0.15259 1.00000
  Br2 Br 0.70326 0.84741 0.35770 1.00000
  Br3 Br 0.70326 0.35770 0.84741 1.00000
  Br4 Br 0.29674 0.15259 0.64230 1.00000
  F1 F 0.22357 0.13842 0.13842 1.00000
  F2 F 0.77643 0.86158 0.86158 1.00000
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