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Rb5(CuI6)2

Alexandria ALEX

Alex-ID: agm005647465 · Space group: C2/m (#12)

Basic Information

Formula
Rb5(CuI6)2
Alex-ID
agm005647465
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
942.22
ų
Cell a
9.7906
Å
Cell b
10.1095
Å
Cell c
12.9705
Å
α angle
124.38
°
β angle
112.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5(CuI6)2
Rb
5.00 · 26.3%
Cu
2.00 · 10.5%
I
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1269
eV/atom
Formation energy
-0.7088
eV/atom
Corrected total energy
-45.2258
eV
Raw total energy
-45.2258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
11.9137
Total magnetisation
3.0563
μB

Additional Information

Prototype ID

A2B5C12_340_spg12

Decomposition

RbI3 Cu3I4 RbI

Computed at

2023-06-27 12:42:54.021814

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: agm005647465).

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 agm005647465
data_agm005647465
_cell_length_a     9.79063
_cell_length_b     10.10949
_cell_length_c     12.97051
_cell_angle_alpha  124.38216
_cell_angle_beta   112.17390
_cell_angle_gamma  89.99999
_cell_volume       942.22224
_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 0.70865 0.55487 0.41730 1.00000
  Rb2 Rb 0.68739 0.01587 0.37478 1.00000
  Rb3 Rb 0.00000 0.50000 0.00000 1.00000
  Rb4 Rb 0.31261 0.98413 0.62522 1.00000
  Rb5 Rb 0.29135 0.44513 0.58270 1.00000
  Cu1 Cu 0.35917 0.00000 0.00000 1.00000
  Cu2 Cu 0.64083 1.00000 1.00000 1.00000
  I1 I 0.14508 0.96586 0.29015 1.00000
  I2 I 0.88672 0.17275 0.24060 1.00000
  I3 I 0.35388 0.17275 0.24060 1.00000
  I4 I 0.92205 0.71304 0.30491 1.00000
  I5 I 0.38286 0.71304 0.30491 1.00000
  I6 I 0.51405 0.24006 0.02810 1.00000
  I7 I 0.48595 0.75994 0.97190 1.00000
  I8 I 0.07795 0.28696 0.69509 1.00000
  I9 I 0.61714 0.28696 0.69509 1.00000
  I10 I 0.11328 0.82725 0.75940 1.00000
  I11 I 0.64612 0.82725 0.75940 1.00000
  I12 I 0.85492 0.03414 0.70985 1.00000
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