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Rb2SbI6

Alexandria ALEX

Alex-ID: agm003486473 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Rb2SbI6
Alex-ID
agm003486473
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
1,024.60
ų
Cell a
8.1042
Å
Cell b
8.1042
Å
Cell c
15.6003
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2SbI6
Rb
4.00 · 22.2%
Sb
2.00 · 11.1%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1228
eV/atom
Formation energy
-0.7154
eV/atom
Corrected total energy
-43.5935
eV
Raw total energy
-43.5935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.9040
Total magnetisation
0.0027
μB

Additional Information

Prototype ID

AB2C6_458_spg136

Decomposition

RbI3 Rb3Sb2I9

Computed at

2022-03-10 14:39:11.533567

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: agm003486473).

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 agm003486473
data_agm003486473
_cell_length_a     8.10423
_cell_length_b     8.10423
_cell_length_c     15.60027
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1024.60176
_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 0.00000 0.00000 0.33413 1.00000
  Rb2 Rb 0.50000 0.50000 0.83413 1.00000
  Rb3 Rb 0.50000 0.50000 0.16587 1.00000
  Rb4 Rb 0.00000 0.00000 0.66587 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.50000 0.50000 0.50000 1.00000
  I1 I 0.32042 0.32042 0.36289 1.00000
  I2 I 0.67958 0.67958 0.36289 1.00000
  I3 I 0.17958 0.82042 0.86289 1.00000
  I4 I 0.82042 0.17958 0.86289 1.00000
  I5 I 0.17958 0.82042 0.13711 1.00000
  I6 I 0.82042 0.17958 0.13711 1.00000
  I7 I 0.32042 0.32042 0.63711 1.00000
  I8 I 0.67958 0.67958 0.63711 1.00000
  I9 I 0.25918 0.25918 0.00000 1.00000
  I10 I 0.74082 0.74082 0.00000 1.00000
  I11 I 0.24082 0.75918 0.50000 1.00000
  I12 I 0.75918 0.24082 0.50000 1.00000
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