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Ba2Ir3

Alexandria ALEX

Alex-ID: agm005409019 · Space group: P-3m1 (#164)

Basic Information

Formula
Ba2Ir3
Alex-ID
agm005409019
Elements
2
Sites
5
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
148.21
ų
Cell a
4.1265
Å
Cell b
4.1265
Å
Cell c
10.0508
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ir3
Ba
2.00 · 40.0%
Ir
3.00 · 60.0%

Energy & Stability

Energy above hull
0.5427
eV/atom
Formation energy
0.3708
eV/atom
Corrected total energy
-28.5747
eV
Raw total energy
-28.5747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0311
Total magnetisation
0.8245
μB

Additional Information

Prototype ID

A2B3_494_spg156

Decomposition

BaIr Ir

Computed at

2023-03-17 10:10:10.075774

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: agm005409019).

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 agm005409019
data_agm005409019
_cell_length_a     4.12646
_cell_length_b     4.12646
_cell_length_c     10.05081
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       148.21351
_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 0.66667 0.33333 0.19929 1.00000
  Ba2 Ba 0.33333 0.66667 0.80071 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.66667 0.33333 0.52664 1.00000
  Ir3 Ir 0.33333 0.66667 0.47336 1.00000
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