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Rb2Cu(ClF)2

Alexandria ALEX

Alex-ID: agm005259841 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Rb2Cu(ClF)2
Alex-ID
agm005259841
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
171.93
ų
Cell a
7.5836
Å
Cell b
7.5836
Å
Cell c
7.5836
Å
α angle
140.92
°
β angle
140.92
°
γ angle
56.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Cu(ClF)2
Rb
2.00 · 28.6%
Cu
1.00 · 14.3%
Cl
2.00 · 28.6%
F
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0873
eV/atom
Formation energy
-2.0307
eV/atom
Corrected total energy
-25.6589
eV
Raw total energy
-25.6589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0639
eV
DOS at Fermi level
1.2265
Total magnetisation
0.9872
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Rb2Cu(ClF)2

Computed at

2023-04-20 23:32:16.538038

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: agm005259841).

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 agm005259841
data_agm005259841
_cell_length_a     7.58360
_cell_length_b     7.58360
_cell_length_c     7.58360
_cell_angle_alpha  140.92208
_cell_angle_beta   140.92208
_cell_angle_gamma  56.45589
_cell_volume       171.93141
_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 0.65426 0.65426 0.00000 1.00000
  Rb2 Rb 0.34574 0.34574 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.00000 0.50000 0.50000 1.00000
  Cl2 Cl 0.50000 0.00000 0.50000 1.00000
  F1 F 0.85577 0.85577 0.00000 1.00000
  F2 F 0.14423 0.14423 0.00000 1.00000
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