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RbBa4Ir

Alexandria ALEX

Alex-ID: agm005773280 · Space group: I-4 (#82)

Basic Information

Formula
RbBa4Ir
Alex-ID
agm005773280
Elements
3
Sites
6
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
378.20
ų
Cell a
7.1339
Å
Cell b
8.1079
Å
Cell c
8.1079
Å
α angle
101.16
°
β angle
116.10
°
γ angle
63.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbBa4Ir
Rb
1.00 · 16.7%
Ba
4.00 · 66.7%
Ir
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2318
eV/atom
Formation energy
0.1012
eV/atom
Corrected total energy
-16.9126
eV
Raw total energy
-16.9126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0784
eV
DOS at Fermi level
5.1404
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1203_spg82

Decomposition

Ba6Ir Rb BaIr

Computed at

2023-07-31 03:40:39.108279

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: agm005773280).

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 agm005773280
data_agm005773280
_cell_length_a     7.13388
_cell_length_b     8.10786
_cell_length_c     8.10786
_cell_angle_alpha  101.15968
_cell_angle_beta   116.09982
_cell_angle_gamma  63.90018
_cell_volume       378.19773
_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 0.75000 0.50000 0.50000 1.00000
  Ba1 Ba 0.35950 0.09288 0.29807 1.00000
  Ba2 Ba 0.15431 0.90712 0.70193 1.00000
  Ba3 Ba 0.54762 0.29807 0.90712 1.00000
  Ba4 Ba 0.93857 0.70193 0.09288 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
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