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Rb3CdF6

Alexandria ALEX

Alex-ID: agm005980980 · Space group: P2_1/c (#14)

Basic Information

Formula
Rb3CdF6
Alex-ID
agm005980980
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
424.58
ų
Cell a
6.5934
Å
Cell b
6.8573
Å
Cell c
9.3906
Å
α angle
90.00
°
β angle
89.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3CdF6
Rb
6.00 · 30.0%
Cd
2.00 · 10.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-2.6005
eV/atom
Corrected total energy
-76.7083
eV
Raw total energy
-76.7083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
12.6258
Total magnetisation
2.0451
μB

Additional Information

Prototype ID

AB3C6_77_spg128

Decomposition

RbF3 Rb2CdF4 RbF

Computed at

2023-09-15 03:16:30

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: agm005980980).

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 agm005980980
data_agm005980980
_cell_length_a     6.59344
_cell_length_b     6.85732
_cell_length_c     9.39056
_cell_angle_alpha  90.00000
_cell_angle_beta   89.92132
_cell_angle_gamma  90.00000
_cell_volume       424.57787
_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 0.51528 0.94879 0.75264 1.00000
  Rb2 Rb 0.50000 0.50000 0.00000 1.00000
  Rb3 Rb 0.48472 0.05121 0.24736 1.00000
  Rb4 Rb 0.01528 0.55121 0.25264 1.00000
  Rb5 Rb 0.00000 0.00000 0.50000 1.00000
  Rb6 Rb 0.98472 0.44879 0.74736 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  F1 F 0.73256 0.17750 0.95502 1.00000
  F2 F 0.67077 0.23866 0.56422 1.00000
  F3 F 0.60185 0.45102 0.28124 1.00000
  F4 F 0.39815 0.54898 0.71876 1.00000
  F5 F 0.32923 0.76134 0.43578 1.00000
  F6 F 0.26744 0.82250 0.04498 1.00000
  F7 F 0.23256 0.32250 0.45502 1.00000
  F8 F 0.17077 0.26134 0.06422 1.00000
  F9 F 0.10185 0.04898 0.78124 1.00000
  F10 F 0.89815 0.95102 0.21876 1.00000
  F11 F 0.82923 0.73866 0.93578 1.00000
  F12 F 0.76744 0.67750 0.54498 1.00000
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