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BaIr5

Alexandria ALEX

Alex-ID: agm005449245 · Space group: Cm (#8)

Basic Information

Formula
BaIr5
Alex-ID
agm005449245
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
113.16
ų
Cell a
6.2895
Å
Cell b
6.2895
Å
Cell c
6.5912
Å
α angle
81.84
°
β angle
81.84
°
γ angle
26.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaIr5
Ba
1.00 · 16.7%
Ir
5.00 · 83.3%

Energy & Stability

Energy above hull
0.3425
eV/atom
Formation energy
0.2708
eV/atom
Corrected total energy
-44.6027
eV
Raw total energy
-44.6027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1836
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_321_spg8

Decomposition

BaIr Ir

Computed at

2023-03-18 06:36:52.184483

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: agm005449245).

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 agm005449245
data_agm005449245
_cell_length_a     6.28952
_cell_length_b     6.28952
_cell_length_c     6.59124
_cell_angle_alpha  81.84154
_cell_angle_beta   81.84154
_cell_angle_gamma  26.02073
_cell_volume       113.16420
_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 0.95411 0.95411 0.05921 1.00000
  Ir1 Ir 0.32210 0.32210 0.56539 1.00000
  Ir2 Ir 0.68699 0.68699 0.31992 1.00000
  Ir3 Ir 0.64204 0.64204 0.71065 1.00000
  Ir4 Ir 0.00200 0.00200 0.52211 1.00000
  Ir5 Ir 0.22611 0.22611 0.98939 1.00000
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