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RbCa2I6

Alexandria ALEX

Alex-ID: agm097702997 · Space group: P1 (#1)

Basic Information

Formula
RbCa2I6
Alex-ID
agm097702997
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
452.32
ų
Cell a
6.1751
Å
Cell b
6.2776
Å
Cell c
11.8458
Å
α angle
83.94
°
β angle
84.34
°
γ angle
94.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCa2I6
Rb
1.00 · 11.1%
Ca
2.00 · 22.2%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1261
eV/atom
Formation energy
-1.2954
eV/atom
Corrected total energy
-25.9310
eV
Raw total energy
-25.9310
eV

Electronic Structure

Indirect band gap
0.3565
eV
Direct band gap
0.4151
eV
DOS at Fermi level
1.4753
Total magnetisation
1.0569
μB

Additional Information

Prototype ID

AB2C6_3654_spg2

Decomposition

RbI3 RbCaI3 CaI2

Computed at

2025-04-06 19:08:50

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: agm097702997).

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 agm097702997
data_agm097702997
_cell_length_a     6.17513
_cell_length_b     6.27761
_cell_length_c     11.84576
_cell_angle_alpha  83.94007
_cell_angle_beta   84.34019
_cell_angle_gamma  94.83833
_cell_volume       452.32115
_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 0.39843 0.37337 0.26952 1.00000
  Ca1 Ca 0.84693 0.11072 0.89752 1.00000
  Ca2 Ca 0.93274 0.67620 0.59737 1.00000
  I1 I 0.34018 0.16494 0.95124 1.00000
  I2 I 0.43884 0.63097 0.55078 1.00000
  I3 I 0.06104 0.81027 0.33361 1.00000
  I4 I 0.89988 0.62410 0.86385 1.00000
  I5 I 0.69615 0.94592 0.15686 1.00000
  I6 I 0.88580 0.16350 0.62926 1.00000
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