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RbCr(SnI4)2

Alexandria ALEX

Alex-ID: agm013375447 · Space group: P-1 (#2)

Basic Information

Formula
RbCr(SnI4)2
Alex-ID
agm013375447
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
536.35
ų
Cell a
7.9443
Å
Cell b
8.0329
Å
Cell c
8.7996
Å
α angle
87.38
°
β angle
73.24
°
γ angle
86.25
°

Composition

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

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
-0.6217
eV/atom
Corrected total energy
-38.4585
eV
Raw total energy
-38.4585
eV

Electronic Structure

Indirect band gap
1.0201
eV
Direct band gap
1.1267
eV
DOS at Fermi level
-0.0158
Total magnetisation
2.9416
μB

Additional Information

Prototype ID

ABC2D8_162_spg2

Decomposition

CrI3 RbSnI3 SnI2

Computed at

2024-07-08 23:49:21.059136

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: agm013375447).

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 agm013375447
data_agm013375447
_cell_length_a     7.94428
_cell_length_b     8.03294
_cell_length_c     8.79962
_cell_angle_alpha  87.38473
_cell_angle_beta   73.24317
_cell_angle_gamma  86.24708
_cell_volume       536.34749
_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 0.00000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.99743 0.56240 0.23989 1.00000
  Sn2 Sn 0.00257 0.43760 0.76011 1.00000
  I1 I 0.90659 0.07651 0.72592 1.00000
  I2 I 0.73312 0.78104 0.09509 1.00000
  I3 I 0.22780 0.74303 0.85296 1.00000
  I4 I 0.09341 0.92349 0.27408 1.00000
  I5 I 0.26688 0.21896 0.90491 1.00000
  I6 I 0.77220 0.25697 0.14704 1.00000
  I7 I 0.27032 0.42825 0.44299 1.00000
  I8 I 0.72968 0.57175 0.55701 1.00000
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