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RbCeF4

Alexandria ALEX

Alex-ID: agm003744404 · Space group: C2/c (#15)

Basic Information

Formula
RbCeF4
Alex-ID
agm003744404
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
256.16
ų
Cell a
6.3420
Å
Cell b
7.0945
Å
Cell c
7.2239
Å
α angle
114.59
°
β angle
110.80
°
γ angle
99.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCeF4
Rb
2.00 · 16.7%
Ce
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1381
eV/atom
Formation energy
-3.7681
eV/atom
Corrected total energy
-70.3849
eV
Raw total energy
-70.3849
eV

Electronic Structure

Indirect band gap
0.0012
eV
Direct band gap
0.0134
eV
DOS at Fermi level
10.5722
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC4_167_spg15

Decomposition

RbCeF4

Computed at

2022-04-18 12:47:33.361278

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: agm003744404).

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 agm003744404
data_agm003744404
_cell_length_a     6.34204
_cell_length_b     7.09450
_cell_length_c     7.22386
_cell_angle_alpha  114.59023
_cell_angle_beta   110.80294
_cell_angle_gamma  99.82711
_cell_volume       256.15947
_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 0.39468 0.64468 0.28935 1.00000
  Rb2 Rb 0.60532 0.35532 0.71065 1.00000
  Ce1 Ce 0.22758 0.97758 0.95516 1.00000
  Ce2 Ce 0.77242 0.02242 0.04484 1.00000
  F1 F 0.98293 0.19686 0.89935 1.00000
  F2 F 0.80784 0.76206 0.70447 1.00000
  F3 F 0.41643 0.70249 0.89935 1.00000
  F4 F 0.39663 0.94241 0.70447 1.00000
  F5 F 0.60337 0.05759 0.29553 1.00000
  F6 F 0.58357 0.29751 0.10065 1.00000
  F7 F 0.19216 0.23794 0.29553 1.00000
  F8 F 0.01707 0.80314 0.10065 1.00000
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