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RbBI3

Alexandria ALEX

Alex-ID: agm005755690 · Space group: P2_1/c (#14)

Basic Information

Formula
RbBI3
Alex-ID
agm005755690
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
802.04
ų
Cell a
7.9805
Å
Cell b
8.5771
Å
Cell c
11.7188
Å
α angle
90.00
°
β angle
90.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbBI3
Rb
4.00 · 20.0%
B
4.00 · 20.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-0.6257
eV/atom
Corrected total energy
-61.6958
eV
Raw total energy
-61.6958
eV

Electronic Structure

Indirect band gap
3.3187
eV
Direct band gap
3.4492
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5146_spg14

Decomposition

RbBI4 B RbI

Computed at

2023-07-02 23:07:46.138794

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: agm005755690).

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 agm005755690
data_agm005755690
_cell_length_a     7.98053
_cell_length_b     8.57708
_cell_length_c     11.71885
_cell_angle_alpha  90.00000
_cell_angle_beta   90.93741
_cell_angle_gamma  90.00000
_cell_volume       802.04446
_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 0.97115 0.56547 0.25036 1.00000
  Rb2 Rb 0.52885 0.06547 0.24964 1.00000
  Rb3 Rb 0.02885 0.43453 0.74964 1.00000
  Rb4 Rb 0.47115 0.93453 0.75036 1.00000
  B1 B 0.47698 0.58009 0.04059 1.00000
  B2 B 0.02302 0.08009 0.45941 1.00000
  B3 B 0.52302 0.41991 0.95941 1.00000
  B4 B 0.97698 0.91991 0.54059 1.00000
  I1 I 0.18110 0.73107 0.52875 1.00000
  I2 I 0.31890 0.23107 0.97125 1.00000
  I3 I 0.81890 0.26893 0.47125 1.00000
  I4 I 0.68110 0.76893 0.02875 1.00000
  I5 I 0.95417 0.98031 0.73085 1.00000
  I6 I 0.54583 0.48031 0.76915 1.00000
  I7 I 0.04583 0.01969 0.26915 1.00000
  I8 I 0.45417 0.51969 0.23085 1.00000
  I9 I 0.72932 0.80299 0.48528 1.00000
  I10 I 0.77068 0.30299 0.01472 1.00000
  I11 I 0.27068 0.19701 0.51472 1.00000
  I12 I 0.22932 0.69701 0.98528 1.00000
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