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Rb2YCuCl6

Alexandria ALEX

Alex-ID: agm003205484 · Space group: Fm-3m (#225)

Basic Information

Formula
Rb2YCuCl6
Alex-ID
agm003205484
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
281.74
ų
Cell a
7.3585
Å
Cell b
7.3585
Å
Cell c
7.3585
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2YCuCl6
Rb
2.00 · 20.0%
Y
1.00 · 10.0%
Cu
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0576
eV/atom
Formation energy
-2.1194
eV/atom
Corrected total energy
-41.2754
eV
Raw total energy
-41.2754
eV

Electronic Structure

Indirect band gap
2.4353
eV
Direct band gap
2.6265
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0888
μB

Additional Information

Prototype ID

ABC2D6_241_spg139

Decomposition

RbY2Cl7 Rb3YCl6 Cu3Cl4 Cu

Computed at

2021-12-03 18:24:20.388485

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: agm003205484).

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 agm003205484
data_agm003205484
_cell_length_a     7.35850
_cell_length_b     7.35850
_cell_length_c     7.35850
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       281.74286
_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 0.75000 0.75000 0.75000 1.00000
  Rb2 Rb 0.25000 0.25000 0.25000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.75394 0.24606 0.24606 1.00000
  Cl2 Cl 0.24606 0.24606 0.75394 1.00000
  Cl3 Cl 0.24606 0.75394 0.75394 1.00000
  Cl4 Cl 0.24606 0.75394 0.24606 1.00000
  Cl5 Cl 0.75394 0.24606 0.75394 1.00000
  Cl6 Cl 0.75394 0.75394 0.24606 1.00000
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