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RbCeF5

Alexandria ALEX

Alex-ID: agm088558774 · Space group: P-1 (#2)

Basic Information

Formula
RbCeF5
Alex-ID
agm088558774
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
299.45
ų
Cell a
5.7510
Å
Cell b
5.9690
Å
Cell c
8.7251
Å
α angle
89.33
°
β angle
89.43
°
γ angle
89.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCeF5
Rb
2.00 · 14.3%
Ce
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0333
eV/atom
Formation energy
-3.8252
eV/atom
Corrected total energy
-81.5612
eV
Raw total energy
-81.5611
eV

Electronic Structure

Indirect band gap
2.8872
eV
Direct band gap
2.8886
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_455_spg15

Decomposition

RbCeF5

Computed at

2025-03-18 14:06:46

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: agm088558774).

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 agm088558774
data_agm088558774
_cell_length_a     5.75096
_cell_length_b     5.96903
_cell_length_c     8.72514
_cell_angle_alpha  89.32781
_cell_angle_beta   89.43062
_cell_angle_gamma  89.25783
_cell_volume       299.45366
_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 0.96559 0.49343 0.25217 1.00000
  Rb2 Rb 0.03441 0.50657 0.74783 1.00000
  Ce1 Ce 0.50000 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  F1 F 0.79753 0.78569 0.52082 1.00000
  F2 F 0.20247 0.21431 0.47918 1.00000
  F3 F 0.79979 0.78849 0.97675 1.00000
  F4 F 0.20021 0.21151 0.02325 1.00000
  F5 F 0.68873 0.28348 0.92559 1.00000
  F6 F 0.31127 0.71652 0.07441 1.00000
  F7 F 0.60595 0.07438 0.24880 1.00000
  F8 F 0.39405 0.92562 0.75120 1.00000
  F9 F 0.69462 0.28196 0.56351 1.00000
  F10 F 0.30538 0.71804 0.43649 1.00000
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