Navigation

HEAS Data Platform · Materials Science Database

Rb2SnHgI4

Alexandria ALEX

Alex-ID: agm004771096 · Space group: C2/m (#12)

Basic Information

Formula
Rb2SnHgI4
Alex-ID
agm004771096
Elements
4
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
365.82
ų
Cell a
4.9165
Å
Cell b
8.2034
Å
Cell c
10.7974
Å
α angle
62.29
°
β angle
76.84
°
γ angle
72.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2SnHgI4
Rb
2.00 · 25.0%
Sn
1.00 · 12.5%
Hg
1.00 · 12.5%
I
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0531
eV/atom
Formation energy
-0.8936
eV/atom
Corrected total energy
-19.6482
eV
Raw total energy
-19.6482
eV

Electronic Structure

Indirect band gap
2.0530
eV
Direct band gap
2.1781
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_430_spg12

Decomposition

Rb4SnI6 RbSnI3 Hg

Computed at

2022-07-19 12:32:53.109882

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: agm004771096).

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 agm004771096
data_agm004771096
_cell_length_a     4.91654
_cell_length_b     8.20336
_cell_length_c     10.79745
_cell_angle_alpha  62.29374
_cell_angle_beta   76.83998
_cell_angle_gamma  72.56244
_cell_volume       365.81700
_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 0.79780 0.69353 0.71088 1.00000
  Rb2 Rb 0.20220 0.30647 0.28912 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  I1 I 0.13243 0.05167 0.68348 1.00000
  I2 I 0.38286 0.30340 0.93088 1.00000
  I3 I 0.86757 0.94833 0.31652 1.00000
  I4 I 0.61714 0.69660 0.06912 1.00000
Get direct link