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Rb2I2Cl

Alexandria ALEX

Alex-ID: agm002969072 · Space group: P4/mbm (#127)

Basic Information

Formula
Rb2I2Cl
Alex-ID
agm002969072
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
453.95
ų
Cell a
9.6601
Å
Cell b
9.6601
Å
Cell c
4.8645
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2I2Cl
I
4.00 · 40.0%
Rb
4.00 · 40.0%
Cl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3098
eV/atom
Formation energy
-1.1943
eV/atom
Corrected total energy
-24.5212
eV
Raw total energy
-24.5212
eV

Electronic Structure

Indirect band gap
0.0405
eV
Direct band gap
0.0492
eV
DOS at Fermi level
1.0347
Total magnetisation
1.9998
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

RbI3 RbI RbCl

Computed at

2017-07-01 22:52:39

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: agm002969072).

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 agm002969072
data_agm002969072
_cell_length_a     9.66015
_cell_length_b     9.66015
_cell_length_c     4.86448
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       453.94587
_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
  I1 I 0.34807 0.84807 0.00000 1.00000
  I2 I 0.84807 0.65193 0.00000 1.00000
  I3 I 0.65193 0.15193 0.00000 1.00000
  I4 I 0.15193 0.34807 0.00000 1.00000
  Rb1 Rb 0.15610 0.65610 0.50000 1.00000
  Rb2 Rb 0.65610 0.84390 0.50000 1.00000
  Rb3 Rb 0.84390 0.34390 0.50000 1.00000
  Rb4 Rb 0.34390 0.15610 0.50000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.50000 0.50000 0.00000 1.00000
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