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Ba2Ti2Ir3

Alexandria ALEX

Alex-ID: agm010017698 · Space group: R-3m (#166)

Basic Information

Formula
Ba2Ti2Ir3
Alex-ID
agm010017698
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
193.35
ų
Cell a
11.8971
Å
Cell b
11.8971
Å
Cell c
11.8971
Å
α angle
21.23
°
β angle
21.23
°
γ angle
21.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ti2Ir3
Ba
2.00 · 28.6%
Ti
2.00 · 28.6%
Ir
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0770
eV/atom
Formation energy
-0.5274
eV/atom
Corrected total energy
-49.9104
eV
Raw total energy
-49.9104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7585
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_43_spg166

Decomposition

Ti9Ir11 Ti3Ir5 Ba6Ir

Computed at

2024-03-08 08:44:57.559049

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: agm010017698).

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 agm010017698
data_agm010017698
_cell_length_a     11.89713
_cell_length_b     11.89713
_cell_length_c     11.89713
_cell_angle_alpha  21.22628
_cell_angle_beta   21.22628
_cell_angle_gamma  21.22628
_cell_volume       193.34686
_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 0.89556 0.89556 0.89556 1.00000
  Ba2 Ba 0.10444 0.10444 0.10444 1.00000
  Ti1 Ti 0.63880 0.63880 0.63880 1.00000
  Ti2 Ti 0.36120 0.36120 0.36120 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.71167 0.71167 0.71167 1.00000
  Ir3 Ir 0.28833 0.28833 0.28833 1.00000
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