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Rb2Ce(I2Br)2

Alexandria ALEX

Alex-ID: agm024652998 · Space group: P-1 (#2)

Basic Information

Formula
Rb2Ce(I2Br)2
Alex-ID
agm024652998
Elements
4
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
423.26
ų
Cell a
8.1184
Å
Cell b
8.2857
Å
Cell c
8.3043
Å
α angle
90.60
°
β angle
117.25
°
γ angle
117.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ce(I2Br)2
Rb
2.00 · 22.2%
Ce
1.00 · 11.1%
I
4.00 · 44.4%
Br
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-1.4583
eV/atom
Corrected total energy
-30.5397
eV
Raw total energy
-30.5397
eV

Electronic Structure

Indirect band gap
0.8314
eV
Direct band gap
0.8323
eV
DOS at Fermi level
-0.2256
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_496_spg2

Decomposition

Rb2CeI6 Rb2CeBr6

Computed at

2024-12-02 23:17:05

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: agm024652998).

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 agm024652998
data_agm024652998
_cell_length_a     8.11836
_cell_length_b     8.28570
_cell_length_c     8.30425
_cell_angle_alpha  90.60198
_cell_angle_beta   117.25264
_cell_angle_gamma  117.38972
_cell_volume       423.26002
_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 0.97420 0.23830 0.21049 1.00000
  Rb2 Rb 0.02580 0.76170 0.78951 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  I1 I 0.97243 0.76849 0.30918 1.00000
  I2 I 0.46464 0.20630 0.21943 1.00000
  I3 I 0.02757 0.23151 0.69082 1.00000
  I4 I 0.53536 0.79370 0.78057 1.00000
  Br1 Br 0.63745 0.34869 0.82124 1.00000
  Br2 Br 0.36255 0.65131 0.17876 1.00000
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