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K2RbCuF8

Alexandria ALEX

Alex-ID: agm004909902 · Space group: P2/m (#10)

Basic Information

Formula
K2RbCuF8
Alex-ID
agm004909902
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
204.65
ų
Cell a
5.5399
Å
Cell b
4.9806
Å
Cell c
7.7035
Å
α angle
74.35
°
β angle
90.35
°
γ angle
90.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2RbCuF8
K
2.00 · 16.7%
Rb
1.00 · 8.3%
Cu
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0315
eV/atom
Formation energy
-2.2358
eV/atom
Corrected total energy
-45.5255
eV
Raw total energy
-45.5255
eV

Electronic Structure

Indirect band gap
0.0355
eV
Direct band gap
0.0448
eV
DOS at Fermi level
5.0644
Total magnetisation
2.0043
μB

Additional Information

Prototype ID

ABC2D8_311_spg2

Decomposition

K3CuF6 K2CuF6 Rb2CuF6 RbF3

Computed at

2022-12-20 07:15:27.023886

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: agm004909902).

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 agm004909902
data_agm004909902
_cell_length_a     5.53992
_cell_length_b     4.98059
_cell_length_c     7.70354
_cell_angle_alpha  74.34609
_cell_angle_beta   90.35217
_cell_angle_gamma  90.83877
_cell_volume       204.65019
_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
  K1 K 0.50344 0.37548 0.79578 1.00000
  K2 K 0.49656 0.62452 0.20422 1.00000
  Rb1 Rb 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  F1 F 0.99803 0.69110 0.21551 1.00000
  F2 F 0.76029 0.83927 0.89437 1.00000
  F3 F 0.76695 0.15922 0.10547 1.00000
  F4 F 0.00197 0.30890 0.78449 1.00000
  F5 F 0.23971 0.16073 0.10563 1.00000
  F6 F 0.23305 0.84078 0.89453 1.00000
  F7 F 0.49683 0.79962 0.50386 1.00000
  F8 F 0.50317 0.20038 0.49614 1.00000
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