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Rb2CaInI6

Alexandria ALEX

Alex-ID: agm004939769 · Space group: R3 (#146)

Basic Information

Formula
Rb2CaInI6
Alex-ID
agm004939769
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
466.84
ų
Cell a
8.7117
Å
Cell b
8.7113
Å
Cell c
8.7038
Å
α angle
59.97
°
β angle
59.97
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CaInI6
Rb
2.00 · 20.0%
Ca
1.00 · 10.0%
In
1.00 · 10.0%
I
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0748
eV/atom
Formation energy
-1.1690
eV/atom
Corrected total energy
-27.6977
eV
Raw total energy
-27.6977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0724
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

RbCaI3 Rb4CaI6 RbInI4 InI

Computed at

2022-07-21 19:14:57.939127

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: agm004939769).

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 agm004939769
data_agm004939769
_cell_length_a     8.71170
_cell_length_b     8.71133
_cell_length_c     8.70384
_cell_angle_alpha  59.97189
_cell_angle_beta   59.96782
_cell_angle_gamma  59.99427
_cell_volume       466.83799
_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 0.54336 0.54339 0.36985 1.00000
  Rb2 Rb 0.04399 0.04402 0.86802 1.00000
  Ca1 Ca 0.81836 0.81829 0.54505 1.00000
  In1 In 0.31843 0.31841 0.04479 1.00000
  I1 I 0.57739 0.15018 0.28340 1.00000
  I2 I 0.15016 0.98909 0.28325 1.00000
  I3 I 0.98899 0.57757 0.28319 1.00000
  I4 I 0.48861 0.65208 0.77921 1.00000
  I5 I 0.65216 0.08002 0.77928 1.00000
  I6 I 0.08016 0.48853 0.77917 1.00000
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