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RbMn2SnI8

Alexandria ALEX

Alex-ID: agm004882407 · Space group: R32 (#155)

Basic Information

Formula
RbMn2SnI8
Alex-ID
agm004882407
Elements
4
Sites
12
Space group
R32 (#155)
Crystal system
trigonal
Volume
536.91
ų
Cell a
7.4220
Å
Cell b
7.4220
Å
Cell c
12.0426
Å
α angle
72.05
°
β angle
72.05
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMn2SnI8
Rb
1.00 · 8.3%
Mn
2.00 · 16.7%
Sn
1.00 · 8.3%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0746
eV/atom
Formation energy
-0.5369
eV/atom
Corrected total energy
-42.1538
eV
Raw total energy
-42.1538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4881
Total magnetisation
8.9988
μB

Additional Information

Prototype ID

ABC2D8_327_spg155

Decomposition

Rb2MnI4 SnI4 MnI2 SnI2

Computed at

2023-01-01 22:25:40.634685

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: agm004882407).

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 agm004882407
data_agm004882407
_cell_length_a     7.42203
_cell_length_b     7.42203
_cell_length_c     12.04257
_cell_angle_alpha  72.05173
_cell_angle_beta   72.05173
_cell_angle_gamma  60.00000
_cell_volume       536.90608
_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 0.00000 1.00000
  Mn1 Mn 0.74944 0.74944 0.75169 1.00000
  Mn2 Mn 0.25056 0.25056 0.24831 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  I1 I 0.67220 0.67220 0.98341 1.00000
  I2 I 0.32780 0.32780 0.01659 1.00000
  I3 I 0.57346 0.22728 0.31388 1.00000
  I4 I 0.77272 0.42654 0.68612 1.00000
  I5 I 0.11462 0.77272 0.68612 1.00000
  I6 I 0.22728 0.88538 0.31388 1.00000
  I7 I 0.88538 0.57346 0.31388 1.00000
  I8 I 0.42654 0.11462 0.68612 1.00000
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