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RbSeI4

Alexandria ALEX

Alex-ID: agm003735331 · Space group: P2_1/m (#11)

Basic Information

Formula
RbSeI4
Alex-ID
agm003735331
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
670.67
ų
Cell a
7.6545
Å
Cell b
9.8866
Å
Cell c
11.5867
Å
α angle
90.00
°
β angle
90.00
°
γ angle
130.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSeI4
Rb
2.00 · 16.7%
Se
2.00 · 16.7%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1073
eV/atom
Formation energy
-0.4108
eV/atom
Corrected total energy
-26.2468
eV
Raw total energy
-26.2468
eV

Electronic Structure

Indirect band gap
0.2411
eV
Direct band gap
0.3112
eV
DOS at Fermi level
3.7982
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1246_spg11

Decomposition

SeI3 RbI3 Se

Computed at

2022-04-19 01:26:01.583609

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: agm003735331).

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 agm003735331
data_agm003735331
_cell_length_a     7.65448
_cell_length_b     9.88661
_cell_length_c     11.58671
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  130.10471
_cell_volume       670.67195
_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 0.98787 0.69238 0.75000 1.00000
  Rb2 Rb 0.01213 0.30762 0.25000 1.00000
  Se1 Se 0.99127 0.14277 0.75000 1.00000
  Se2 Se 0.00873 0.85723 0.25000 1.00000
  I1 I 0.59261 0.80531 0.75000 1.00000
  I2 I 0.40739 0.19469 0.25000 1.00000
  I3 I 0.38859 0.20051 0.75000 1.00000
  I4 I 0.61141 0.79949 0.25000 1.00000
  I5 I 0.00431 0.63035 0.07468 1.00000
  I6 I 0.99569 0.36965 0.57468 1.00000
  I7 I 0.00431 0.63035 0.42532 1.00000
  I8 I 0.99569 0.36965 0.92532 1.00000
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