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Rb2Cu2NiF6

Alexandria ALEX

Alex-ID: agm004577698 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Cu2NiF6
Alex-ID
agm004577698
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
179.51
ų
Cell a
6.0237
Å
Cell b
6.1952
Å
Cell c
6.4555
Å
α angle
117.16
°
β angle
90.00
°
γ angle
119.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Cu2NiF6
Rb
2.00 · 18.2%
Cu
2.00 · 18.2%
Ni
1.00 · 9.1%
F
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1396
eV/atom
Formation energy
-2.0665
eV/atom
Corrected total energy
-47.2935
eV
Raw total energy
-45.1295
eV

Electronic Structure

Indirect band gap
0.8086
eV
Direct band gap
0.8086
eV
DOS at Fermi level
-0.2106
Total magnetisation
1.8278
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

RbCuF3 RbNiF3 Cu

Computed at

2022-06-23 16:56:13.025503

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: agm004577698).

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 agm004577698
data_agm004577698
_cell_length_a     6.02371
_cell_length_b     6.19523
_cell_length_c     6.45548
_cell_angle_alpha  117.16343
_cell_angle_beta   90.00000
_cell_angle_gamma  119.08828
_cell_volume       179.50959
_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 0.72286 0.44572 0.18293 1.00000
  Rb2 Rb 0.27714 0.55428 0.81707 1.00000
  Cu1 Cu 0.92727 0.85454 0.77031 1.00000
  Cu2 Cu 0.07273 0.14546 0.22969 1.00000
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  F1 F 0.72110 0.44220 0.65512 1.00000
  F2 F 0.23439 0.93602 0.24860 1.00000
  F3 F 0.29837 0.06398 0.75140 1.00000
  F4 F 0.76561 0.06398 0.75140 1.00000
  F5 F 0.70163 0.93602 0.24860 1.00000
  F6 F 0.27890 0.55780 0.34488 1.00000
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