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Rb3Na3SrI8

Alexandria ALEX

Alex-ID: agm050824401 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb3Na3SrI8
Alex-ID
agm050824401
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
682.79
ų
Cell a
10.1764
Å
Cell b
10.1764
Å
Cell c
10.1764
Å
α angle
56.38
°
β angle
56.38
°
γ angle
56.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Na3SrI8
Rb
3.00 · 20.0%
Na
3.00 · 20.0%
Sr
1.00 · 6.7%
I
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-1.4352
eV/atom
Corrected total energy
-42.4791
eV
Raw total energy
-42.4791
eV

Electronic Structure

Indirect band gap
3.6703
eV
Direct band gap
3.6703
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Rb6SrI8 Rb2SrI4 NaI

Computed at

2025-02-07 09:54:50

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: agm050824401).

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 agm050824401
data_agm050824401
_cell_length_a     10.17637
_cell_length_b     10.17637
_cell_length_c     10.17637
_cell_angle_alpha  56.37948
_cell_angle_beta   56.37948
_cell_angle_gamma  56.37948
_cell_volume       682.78859
_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 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.00000 0.50000 0.50000 1.00000
  Rb3 Rb 0.50000 0.00000 0.50000 1.00000
  Na1 Na 0.00000 0.00000 0.50000 1.00000
  Na2 Na 0.50000 0.00000 0.00000 1.00000
  Na3 Na 0.00000 0.50000 0.00000 1.00000
  Sr1 Sr 0.50000 0.50000 0.50000 1.00000
  I1 I 0.76160 0.76160 0.76160 1.00000
  I2 I 0.23840 0.23840 0.23840 1.00000
  I3 I 0.26291 0.26291 0.76080 1.00000
  I4 I 0.73709 0.73709 0.23920 1.00000
  I5 I 0.76080 0.26291 0.26291 1.00000
  I6 I 0.23920 0.73709 0.73709 1.00000
  I7 I 0.26291 0.76080 0.26291 1.00000
  I8 I 0.73709 0.23920 0.73709 1.00000
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