Navigation

HEAS Data Platform · Materials Science Database

Ba5Ir

Alexandria ALEX

Alex-ID: agm005476830 · Space group: Cmmm (#65)

Basic Information

Formula
Ba5Ir
Alex-ID
agm005476830
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
300.06
ų
Cell a
10.4795
Å
Cell b
10.4795
Å
Cell c
6.5765
Å
α angle
90.00
°
β angle
90.00
°
γ angle
155.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Ir
Ba
5.00 · 83.3%
Ir
1.00 · 16.7%

Energy & Stability

Energy above hull
0.3008
eV/atom
Formation energy
0.1505
eV/atom
Corrected total energy
-17.5715
eV
Raw total energy
-17.5715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4200
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB5_166_spg65

Decomposition

Ba6Ir BaIr

Computed at

2023-03-18 06:36:39.824111

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: agm005476830).

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 agm005476830
data_agm005476830
_cell_length_a     10.47947
_cell_length_b     10.47947
_cell_length_c     6.57654
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  155.45168
_cell_volume       300.05829
_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 0.33382 0.66618 0.50000 1.00000
  Ba2 Ba 0.10320 0.89680 0.00000 1.00000
  Ba3 Ba 0.00000 0.00000 0.50000 1.00000
  Ba4 Ba 0.89680 0.10320 0.00000 1.00000
  Ba5 Ba 0.66618 0.33382 0.50000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
Get direct link