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CsRb2Cu2F7

Alexandria ALEX

Alex-ID: agm004592005 · Space group: I4/mmm (#139)

Basic Information

Formula
CsRb2Cu2F7
Alex-ID
agm004592005
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
198.31
ų
Cell a
4.2376
Å
Cell b
4.2376
Å
Cell c
11.4475
Å
α angle
79.26
°
β angle
79.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRb2Cu2F7
Cs
1.00 · 8.3%
Rb
2.00 · 16.7%
Cu
2.00 · 16.7%
F
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
-2.4115
eV/atom
Corrected total energy
-49.9933
eV
Raw total energy
-49.9933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
2.3174
Total magnetisation
2.0142
μB

Additional Information

Prototype ID

AB2C2D7_13_spg12

Decomposition

RbCuF3 Rb2CuF4 Cs2CuF4

Computed at

2022-06-25 10:53:41.194440

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: agm004592005).

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 agm004592005
data_agm004592005
_cell_length_a     4.23762
_cell_length_b     4.23762
_cell_length_c     11.44747
_cell_angle_alpha  79.26452
_cell_angle_beta   79.26452
_cell_angle_gamma  89.99572
_cell_volume       198.30651
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.81391 0.81391 0.36991 1.00000
  Rb2 Rb 0.18609 0.18609 0.63009 1.00000
  Cu1 Cu 0.59595 0.59595 0.80909 1.00000
  Cu2 Cu 0.40405 0.40405 0.19091 1.00000
  F1 F 0.50000 0.50000 0.00000 1.00000
  F2 F 0.31284 0.31284 0.37137 1.00000
  F3 F 0.68716 0.68716 0.62863 1.00000
  F4 F 0.90156 0.40163 0.19516 1.00000
  F5 F 0.40163 0.90156 0.19516 1.00000
  F6 F 0.59837 0.09844 0.80484 1.00000
  F7 F 0.09844 0.59837 0.80484 1.00000
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