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RbBa6Ir

Alexandria ALEX

Alex-ID: agm005808912 · Space group: R-3m (#166)

Basic Information

Formula
RbBa6Ir
Alex-ID
agm005808912
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
530.46
ų
Cell a
8.8355
Å
Cell b
8.8355
Å
Cell c
9.3587
Å
α angle
61.83
°
β angle
61.83
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbBa6Ir
Rb
1.00 · 12.5%
Ba
6.00 · 75.0%
Ir
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1361
eV/atom
Formation energy
0.0086
eV/atom
Corrected total energy
-21.2960
eV
Raw total energy
-21.2960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
9.0137
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC6_761_spg12

Decomposition

Ba6Ir Rb

Computed at

2023-07-25 01:53:10.032335

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: agm005808912).

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 agm005808912
data_agm005808912
_cell_length_a     8.83548
_cell_length_b     8.83548
_cell_length_c     9.35873
_cell_angle_alpha  61.83275
_cell_angle_beta   61.83275
_cell_angle_gamma  60.00000
_cell_volume       530.46093
_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 0.50000 1.00000
  Ba1 Ba 0.91078 0.91078 0.77898 1.00000
  Ba2 Ba 0.39946 0.91078 0.77898 1.00000
  Ba3 Ba 0.08922 0.60054 0.22102 1.00000
  Ba4 Ba 0.60054 0.08922 0.22102 1.00000
  Ba5 Ba 0.08922 0.08922 0.22102 1.00000
  Ba6 Ba 0.91078 0.39946 0.77898 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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