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RbTm(SnI4)2

Alexandria ALEX

Alex-ID: agm019258014 · Space group: P2/m (#10)

Basic Information

Formula
RbTm(SnI4)2
Alex-ID
agm019258014
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
607.55
ų
Cell a
7.9889
Å
Cell b
8.1881
Å
Cell c
9.2878
Å
α angle
90.10
°
β angle
90.03
°
γ angle
89.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTm(SnI4)2
Rb
1.00 · 8.3%
Tm
1.00 · 8.3%
Sn
2.00 · 16.7%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-0.9657
eV/atom
Corrected total energy
-37.4341
eV
Raw total energy
-37.4341
eV

Electronic Structure

Indirect band gap
2.4023
eV
Direct band gap
2.4651
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_163_spg2

Decomposition

RbTmSnI6 SnI2

Computed at

2025-01-21 20:20:37

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: agm019258014).

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 agm019258014
data_agm019258014
_cell_length_a     7.98894
_cell_length_b     8.18809
_cell_length_c     9.28780
_cell_angle_alpha  90.09615
_cell_angle_beta   90.03375
_cell_angle_gamma  89.82745
_cell_volume       607.54964
_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 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50029 0.00146 0.74428 1.00000
  Sn2 Sn 0.49971 0.99854 0.25572 1.00000
  I1 I 0.83710 0.20558 0.22905 1.00000
  I2 I 0.30516 0.21731 0.00120 1.00000
  I3 I 0.16426 0.78878 0.22424 1.00000
  I4 I 0.16290 0.79442 0.77095 1.00000
  I5 I 0.69484 0.78269 0.99880 1.00000
  I6 I 0.83574 0.21122 0.77576 1.00000
  I7 I 0.61881 0.76554 0.50062 1.00000
  I8 I 0.38119 0.23446 0.49938 1.00000
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