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Rb2ZnCu2F6

Alexandria ALEX

Alex-ID: agm004572809 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb2ZnCu2F6
Alex-ID
agm004572809
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
185.45
ų
Cell a
6.2290
Å
Cell b
6.2290
Å
Cell c
6.5874
Å
α angle
61.78
°
β angle
61.78
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2ZnCu2F6
Rb
2.00 · 18.2%
Zn
1.00 · 9.1%
Cu
2.00 · 18.2%
F
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1420
eV/atom
Formation energy
-2.2008
eV/atom
Corrected total energy
-44.2659
eV
Raw total energy
-44.2659
eV

Electronic Structure

Indirect band gap
0.5339
eV
Direct band gap
0.5369
eV
DOS at Fermi level
-0.5273
Total magnetisation
0.2077
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

RbZnF3 RbCuF3 Cu

Computed at

2022-06-23 15:58:11.812558

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: agm004572809).

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 agm004572809
data_agm004572809
_cell_length_a     6.22897
_cell_length_b     6.22897
_cell_length_c     6.58738
_cell_angle_alpha  61.78411
_cell_angle_beta   61.78411
_cell_angle_gamma  60.00000
_cell_volume       185.45117
_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 0.77615 0.77615 0.67154 1.00000
  Rb2 Rb 0.22385 0.22385 0.32846 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.42425 0.42425 0.72724 1.00000
  Cu2 Cu 0.57575 0.57575 0.27276 1.00000
  F1 F 0.77199 0.77199 0.23142 1.00000
  F2 F 0.22460 0.77199 0.23142 1.00000
  F3 F 0.77199 0.22460 0.23142 1.00000
  F4 F 0.22801 0.77540 0.76858 1.00000
  F5 F 0.77540 0.22801 0.76858 1.00000
  F6 F 0.22801 0.22801 0.76858 1.00000
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