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RbCe2F8

Alexandria ALEX

Alex-ID: agm077796898 · Space group: C2/m (#12)

Basic Information

Formula
RbCe2F8
Alex-ID
agm077796898
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
180.56
ų
Cell a
7.0573
Å
Cell b
7.0573
Å
Cell c
4.5122
Å
α angle
88.04
°
β angle
91.96
°
γ angle
53.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCe2F8
Rb
1.00 · 9.1%
Ce
2.00 · 18.2%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-4.0839
eV/atom
Corrected total energy
-69.1229
eV
Raw total energy
-69.1229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
10.5770
Total magnetisation
1.0301
μB

Additional Information

Prototype ID

AB2C8_147_spg12

Decomposition

RbCe2F8

Computed at

2025-01-09 12:51:54

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: agm077796898).

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 agm077796898
data_agm077796898
_cell_length_a     7.05732
_cell_length_b     7.05732
_cell_length_c     4.51220
_cell_angle_alpha  88.04380
_cell_angle_beta   91.95620
_cell_angle_gamma  53.68326
_cell_volume       180.56212
_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 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.84236 0.84236 0.00000 1.00000
  Ce2 Ce 0.15764 0.15764 0.00000 1.00000
  F1 F 0.53941 0.85228 0.20587 1.00000
  F2 F 0.46059 0.14772 0.79413 1.00000
  F3 F 0.85228 0.53941 0.79413 1.00000
  F4 F 0.14772 0.46059 0.20587 1.00000
  F5 F 0.88291 0.88291 0.50000 1.00000
  F6 F 0.11709 0.11709 0.50000 1.00000
  F7 F 0.79702 0.20298 0.01738 1.00000
  F8 F 0.20298 0.79702 0.98262 1.00000
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