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K2RbCu2F7

Alexandria ALEX

Alex-ID: agm004592007 · Space group: I4/mmm (#139)

Basic Information

Formula
K2RbCu2F7
Alex-ID
agm004592007
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
181.67
ų
Cell a
4.1284
Å
Cell b
4.1284
Å
Cell c
11.0486
Å
α angle
79.27
°
β angle
79.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2RbCu2F7
K
2.00 · 16.7%
Rb
1.00 · 8.3%
Cu
2.00 · 16.7%
F
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-2.4530
eV/atom
Corrected total energy
-50.8714
eV
Raw total energy
-50.8714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
2.8813
Total magnetisation
1.9441
μB

Additional Information

Prototype ID

AB2C2D7_13_spg12

Decomposition

Rb2CuF4 K4Cu3F10

Computed at

2022-06-25 11:01:29.291119

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: agm004592007).

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 agm004592007
data_agm004592007
_cell_length_a     4.12839
_cell_length_b     4.12839
_cell_length_c     11.04862
_cell_angle_alpha  79.27284
_cell_angle_beta   79.27284
_cell_angle_gamma  89.99632
_cell_volume       181.66798
_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 0.81611 0.81611 0.36929 1.00000
  K2 K 0.18389 0.18389 0.63071 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.59717 0.59717 0.80546 1.00000
  Cu2 Cu 0.40283 0.40283 0.19454 1.00000
  F1 F 0.50000 0.50000 0.00000 1.00000
  F2 F 0.30939 0.30939 0.38291 1.00000
  F3 F 0.69061 0.69061 0.61709 1.00000
  F4 F 0.90266 0.40280 0.19539 1.00000
  F5 F 0.40280 0.90266 0.19539 1.00000
  F6 F 0.59720 0.09734 0.80461 1.00000
  F7 F 0.09734 0.59720 0.80461 1.00000
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