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Rb2CaCuI6

Alexandria ALEX

Alex-ID: agm004478281 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Rb2CaCuI6
Alex-ID
agm004478281
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
430.87
ų
Cell a
8.1699
Å
Cell b
8.1699
Å
Cell c
8.6627
Å
α angle
61.86
°
β angle
61.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CaCuI6
I
6.00 · 60.0%
Ca
1.00 · 10.0%
Cu
1.00 · 10.0%
Rb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1159
eV/atom
Formation energy
-1.0106
eV/atom
Corrected total energy
-27.5039
eV
Raw total energy
-27.5039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0514
eV
DOS at Fermi level
4.2081
Total magnetisation
0.7661
μB

Additional Information

Prototype ID

ABC2D6_376_spg139

Decomposition

RbCaI3 Rb4CaI6 RbI3 Cu3I4

Computed at

2017-08-17 00:24:01

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: agm004478281).

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 agm004478281
data_agm004478281
_cell_length_a     8.16993
_cell_length_b     8.16993
_cell_length_c     8.66271
_cell_angle_alpha  61.86459
_cell_angle_beta   61.86459
_cell_angle_gamma  90.00000
_cell_volume       430.86552
_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
  I1 I 0.26298 0.26298 0.47404 1.00000
  I2 I 0.73702 0.73702 0.52596 1.00000
  I3 I 0.22995 0.22995 0.00000 1.00000
  I4 I 0.77005 0.77005 0.00000 1.00000
  I5 I 0.77005 0.22995 0.00000 1.00000
  I6 I 0.22995 0.77005 0.00000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.75000 0.25000 0.50000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
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