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Ba5Ir

Alexandria ALEX

Alex-ID: agm005449247 · Space group: P4/mmm (#123)

Basic Information

Formula
Ba5Ir
Alex-ID
agm005449247
Elements
2
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
292.36
ų
Cell a
4.0286
Å
Cell b
4.0286
Å
Cell c
18.0140
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.2221
eV/atom
Formation energy
0.0719
eV/atom
Corrected total energy
-18.0435
eV
Raw total energy
-18.0435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0800
Total magnetisation
0.6560
μB

Additional Information

Prototype ID

AB5_144_spg123

Decomposition

Ba6Ir BaIr

Computed at

2023-03-18 06:34:32.431235

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: agm005449247).

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 agm005449247
data_agm005449247
_cell_length_a     4.02860
_cell_length_b     4.02860
_cell_length_c     18.01399
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       292.35960
_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 0.00000 0.00000 0.90395 1.00000
  Ba2 Ba 0.00000 0.00000 0.09605 1.00000
  Ba3 Ba 0.50000 0.50000 0.69357 1.00000
  Ba4 Ba 0.50000 0.50000 0.30643 1.00000
  Ba5 Ba 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
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