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Rb6Ba2H

Alexandria ALEX

Alex-ID: agm097130862 · Space group: P4/mmm (#123)

Basic Information

Formula
Rb6Ba2H
Alex-ID
agm097130862
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
616.52
ų
Cell a
6.5828
Å
Cell b
6.5828
Å
Cell c
14.2275
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6Ba2H
Rb
6.00 · 66.7%
Ba
2.00 · 22.2%
H
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2292
eV/atom
Formation energy
0.1314
eV/atom
Corrected total energy
-11.7083
eV
Raw total energy
-11.7083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
12.2141
Total magnetisation
1.5291
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

BaH2 Rb Ba

Computed at

2025-04-07 00:07:19

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: agm097130862).

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 agm097130862
data_agm097130862
_cell_length_a     6.58277
_cell_length_b     6.58277
_cell_length_c     14.22751
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       616.51915
_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 0.50000 0.50000 0.71386 1.00000
  Rb2 Rb 0.50000 0.50000 0.28614 1.00000
  Rb3 Rb 0.50000 0.00000 0.50000 1.00000
  Rb4 Rb 0.50000 0.00000 0.00000 1.00000
  Rb5 Rb 0.00000 0.50000 0.50000 1.00000
  Rb6 Rb 0.00000 0.50000 0.00000 1.00000
  Ba1 Ba 0.00000 0.00000 0.76052 1.00000
  Ba2 Ba 0.00000 0.00000 0.23948 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
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