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Rb3CrI6

Alexandria ALEX

Alex-ID: agm005963581 · Space group: R-3c (#167)

Basic Information

Formula
Rb3CrI6
Alex-ID
agm005963581
Elements
3
Sites
20
Space group
R-3c (#167)
Crystal system
trigonal
Volume
955.77
ų
Cell a
9.8511
Å
Cell b
9.8511
Å
Cell c
9.8511
Å
α angle
89.31
°
β angle
89.31
°
γ angle
89.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3CrI6
Rb
6.00 · 30.0%
Cr
2.00 · 10.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
-1.0402
eV/atom
Corrected total energy
-64.4576
eV
Raw total energy
-64.4576
eV

Electronic Structure

Indirect band gap
1.2845
eV
Direct band gap
1.3433
eV
DOS at Fermi level
-0.0055
Total magnetisation
5.9126
μB

Additional Information

Prototype ID

AB3C6_65_spg9

Decomposition

CrI3 RbI

Computed at

2023-09-14 18:04:16

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: agm005963581).

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 agm005963581
data_agm005963581
_cell_length_a     9.85106
_cell_length_b     9.85106
_cell_length_c     9.85106
_cell_angle_alpha  89.31220
_cell_angle_beta   89.31220
_cell_angle_gamma  89.31221
_cell_volume       955.77390
_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 0.37852 0.12148 0.75000 1.00000
  Rb2 Rb 0.12148 0.75000 0.37852 1.00000
  Rb3 Rb 0.75000 0.37852 0.12148 1.00000
  Rb4 Rb 0.87852 0.25000 0.62148 1.00000
  Rb5 Rb 0.25000 0.62148 0.87852 1.00000
  Rb6 Rb 0.62148 0.87852 0.25000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  I1 I 0.93078 0.73157 0.05560 1.00000
  I2 I 0.73157 0.05560 0.93078 1.00000
  I3 I 0.05560 0.93078 0.73157 1.00000
  I4 I 0.43078 0.55560 0.23157 1.00000
  I5 I 0.55560 0.23157 0.43078 1.00000
  I6 I 0.23157 0.43078 0.55560 1.00000
  I7 I 0.06922 0.26843 0.94440 1.00000
  I8 I 0.26843 0.94440 0.06922 1.00000
  I9 I 0.94440 0.06922 0.26843 1.00000
  I10 I 0.56922 0.44440 0.76843 1.00000
  I11 I 0.44440 0.76843 0.56922 1.00000
  I12 I 0.76843 0.56922 0.44440 1.00000
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