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HEAS Data Platform · Materials Science Database

Rb2Ba6Ir

Alexandria ALEX

Alex-ID: agm097645261 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Rb2Ba6Ir
Alex-ID
agm097645261
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
542.83
ų
Cell a
6.4079
Å
Cell b
6.4079
Å
Cell c
13.2198
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ba6Ir
Rb
2.00 · 22.2%
Ba
6.00 · 66.7%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1248
eV/atom
Formation energy
0.0116
eV/atom
Corrected total energy
-22.2286
eV
Raw total energy
-22.2286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7753
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB2C6_6230_spg6

Decomposition

Ba6Ir Rb

Computed at

2025-04-07 05:23:34

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: agm097645261).

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 agm097645261
data_agm097645261
_cell_length_a     6.40794
_cell_length_b     6.40794
_cell_length_c     13.21979
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       542.82784
_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 0.75170 1.00000
  Rb2 Rb 0.50000 0.50000 0.24830 1.00000
  Ba1 Ba 0.00000 0.00000 0.77120 1.00000
  Ba2 Ba 0.00000 0.00000 0.22880 1.00000
  Ba3 Ba 0.50000 0.00000 0.00000 1.00000
  Ba4 Ba 0.50000 0.00000 0.50000 1.00000
  Ba5 Ba 0.00000 0.50000 0.00000 1.00000
  Ba6 Ba 0.00000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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