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Rb2BaCl2

Alexandria ALEX

Alex-ID: agm002968554 · Space group: P4/mbm (#127)

Basic Information

Formula
Rb2BaCl2
Alex-ID
agm002968554
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
527.30
ų
Cell a
8.9098
Å
Cell b
8.9098
Å
Cell c
6.6424
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2BaCl2
Ba
2.00 · 20.0%
Rb
4.00 · 40.0%
Cl
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1833
eV/atom
Formation energy
-1.6085
eV/atom
Corrected total energy
-28.8158
eV
Raw total energy
-28.8158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0167
eV
DOS at Fermi level
2.6406
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_124_spg127

Decomposition

Ba RbCl

Computed at

2017-06-29 00:46:25

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: agm002968554).

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 agm002968554
data_agm002968554
_cell_length_a     8.90976
_cell_length_b     8.90976
_cell_length_c     6.64240
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       527.29873
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.50000 0.50000 0.00000 1.00000
  Rb1 Rb 0.18361 0.68361 0.50000 1.00000
  Rb2 Rb 0.68361 0.81639 0.50000 1.00000
  Rb3 Rb 0.81639 0.31639 0.50000 1.00000
  Rb4 Rb 0.31639 0.18361 0.50000 1.00000
  Cl1 Cl 0.24095 0.74095 0.00000 1.00000
  Cl2 Cl 0.74095 0.75905 0.00000 1.00000
  Cl3 Cl 0.75905 0.25905 0.00000 1.00000
  Cl4 Cl 0.25905 0.24095 0.00000 1.00000
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