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TaTi2Ir9

Alexandria ALEX

Alex-ID: agm044962252 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
TaTi2Ir9
Alex-ID
agm044962252
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
176.94
ų
Cell a
3.8942
Å
Cell b
3.8942
Å
Cell c
11.6677
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTi2Ir9
Ta
1.00 · 8.3%
Ti
2.00 · 16.7%
Ir
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-0.7111
eV/atom
Corrected total energy
-115.9246
eV
Raw total energy
-115.9246
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
6.8766
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_10_spg123

Decomposition

TaTi4Ir15 TaTiIr6

Computed at

2024-10-02 10:15:50.761454

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: agm044962252).

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 agm044962252
data_agm044962252
_cell_length_a     3.89421
_cell_length_b     3.89421
_cell_length_c     11.66772
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       176.93981
_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
  Ta1 Ta 0.50000 0.50000 0.00000 1.00000
  Ti1 Ti 0.50000 0.50000 0.33631 1.00000
  Ti2 Ti 0.50000 0.50000 0.66369 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.33390 1.00000
  Ir3 Ir 0.00000 0.00000 0.66610 1.00000
  Ir4 Ir 0.00000 0.50000 0.16833 1.00000
  Ir5 Ir 0.00000 0.50000 0.50000 1.00000
  Ir6 Ir 0.00000 0.50000 0.83167 1.00000
  Ir7 Ir 0.50000 0.00000 0.16833 1.00000
  Ir8 Ir 0.50000 0.00000 0.50000 1.00000
  Ir9 Ir 0.50000 0.00000 0.83167 1.00000
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