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Rb2Cu(Cl2F)2

Alexandria ALEX

Alex-ID: agm004567477 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb2Cu(Cl2F)2
Alex-ID
agm004567477
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
219.13
ų
Cell a
6.9543
Å
Cell b
6.9543
Å
Cell c
6.9543
Å
α angle
82.23
°
β angle
124.58
°
γ angle
124.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Cu(Cl2F)2
Rb
2.00 · 22.2%
Cu
1.00 · 11.1%
Cl
4.00 · 44.4%
F
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1168
eV/atom
Formation energy
-1.6721
eV/atom
Corrected total energy
-29.0004
eV
Raw total energy
-29.0004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
5.6612
Total magnetisation
0.9727
μB

Additional Information

Prototype ID

AB2C2D4_3_spg139

Decomposition

RbCl3 RbCuCl3 RbCuF3

Computed at

2022-06-19 12:53:09.717216

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: agm004567477).

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 agm004567477
data_agm004567477
_cell_length_a     6.95427
_cell_length_b     6.95427
_cell_length_c     6.95427
_cell_angle_alpha  82.23204
_cell_angle_beta   124.58170
_cell_angle_gamma  124.58170
_cell_volume       219.13101
_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 0.50000 0.75000 0.25000 1.00000
  Rb2 Rb 0.50000 0.25000 0.75000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.00000 0.74791 0.25209 1.00000
  Cl2 Cl 0.49582 0.74791 0.74791 1.00000
  Cl3 Cl 0.00000 0.25209 0.74791 1.00000
  Cl4 Cl 0.50418 0.25209 0.25209 1.00000
  F1 F 1.00000 0.81653 0.81653 1.00000
  F2 F 0.00000 0.18347 0.18347 1.00000
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