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Rb3CuF6

Alexandria ALEX

Alex-ID: agm078636715 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Rb3CuF6
Alex-ID
agm078636715
Elements
3
Sites
20
Space group
R-3c (#167)
Crystal system
trigonal
Volume
400.17
ų
Cell a
7.3729
Å
Cell b
7.3729
Å
Cell c
7.3729
Å
α angle
88.15
°
β angle
88.15
°
γ angle
88.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3CuF6
Rb
6.00 · 30.0%
Cu
2.00 · 10.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-2.5490
eV/atom
Corrected total energy
-82.1510
eV
Raw total energy
-82.1510
eV

Electronic Structure

Indirect band gap
1.1357
eV
Direct band gap
1.1418
eV
DOS at Fermi level
-0.0469
Total magnetisation
3.9997
μB

Additional Information

Prototype ID

AB3C6_17_spg148

Decomposition

Rb3CuF6

Computed at

2025-01-09 10:35:54

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: agm078636715).

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 agm078636715
data_agm078636715
_cell_length_a     7.37290
_cell_length_b     7.37290
_cell_length_c     7.37290
_cell_angle_alpha  88.14743
_cell_angle_beta   88.14743
_cell_angle_gamma  88.14743
_cell_volume       400.17285
_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 0.58589 0.25000 0.91411 1.00000
  Rb2 Rb 0.41411 0.75000 0.08589 1.00000
  Rb3 Rb 0.25000 0.91411 0.58589 1.00000
  Rb4 Rb 0.75000 0.08589 0.41411 1.00000
  Rb5 Rb 0.91411 0.58589 0.25000 1.00000
  Rb6 Rb 0.08589 0.41411 0.75000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.50000 0.50000 0.50000 1.00000
  F1 F 0.74507 0.43340 0.57502 1.00000
  F2 F 0.25493 0.56660 0.42498 1.00000
  F3 F 0.43340 0.57502 0.74507 1.00000
  F4 F 0.56660 0.42498 0.25493 1.00000
  F5 F 0.57502 0.74507 0.43340 1.00000
  F6 F 0.42498 0.25493 0.56660 1.00000
  F7 F 0.75493 0.92498 0.06660 1.00000
  F8 F 0.24507 0.07502 0.93340 1.00000
  F9 F 0.06660 0.75493 0.92498 1.00000
  F10 F 0.93340 0.24507 0.07502 1.00000
  F11 F 0.92498 0.06660 0.75493 1.00000
  F12 F 0.07502 0.93340 0.24507 1.00000
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