Navigation

HEAS Data Platform · Materials Science Database

Rb2Ba(Br2Cl)2

Alexandria ALEX

Alex-ID: agm011506533 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Ba(Br2Cl)2
Alex-ID
agm011506533
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
450.86
ų
Cell a
8.8223
Å
Cell b
8.8223
Å
Cell c
6.1060
Å
α angle
84.17
°
β angle
84.17
°
γ angle
73.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ba(Br2Cl)2
Rb
2.00 · 22.2%
Ba
1.00 · 11.1%
Br
4.00 · 44.4%
Cl
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2186
eV/atom
Formation energy
-1.5623
eV/atom
Corrected total energy
-27.1178
eV
Raw total energy
-27.1178
eV

Electronic Structure

Indirect band gap
0.5714
eV
Direct band gap
0.6059
eV
DOS at Fermi level
-0.3886
Total magnetisation
2.0010
μB

Additional Information

Prototype ID

AB2C2D4_256_spg12

Decomposition

RbBr3 RbBr BaCl2

Computed at

2024-06-24 11:44:59.107426

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: agm011506533).

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 agm011506533
data_agm011506533
_cell_length_a     8.82231
_cell_length_b     8.82231
_cell_length_c     6.10601
_cell_angle_alpha  84.17147
_cell_angle_beta   84.17147
_cell_angle_gamma  73.00551
_cell_volume       450.85602
_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 0.28447 0.28447 0.48169 1.00000
  Rb2 Rb 0.71553 0.71553 0.51831 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.29685 0.86242 0.62657 1.00000
  Br2 Br 0.13758 0.70315 0.37343 1.00000
  Br3 Br 0.70315 0.13758 0.37343 1.00000
  Br4 Br 0.86242 0.29685 0.62657 1.00000
  Cl1 Cl 0.78892 0.78892 0.99381 1.00000
  Cl2 Cl 0.21108 0.21108 0.00619 1.00000
Get direct link