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TaIr

Alexandria ALEX

Alex-ID: agm005489624 · Space group: P6_3/mmc (#194)

Basic Information

Formula
TaIr
Alex-ID
agm005489624
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
138.34
ų
Cell a
4.5151
Å
Cell b
4.5151
Å
Cell c
7.8358
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaIr
Ta
4.00 · 50.0%
Ir
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5685
eV/atom
Formation energy
-0.0246
eV/atom
Corrected total energy
-83.0513
eV
Raw total energy
-83.0513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
5.8368
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_61_spg194

Decomposition

TaIr

Computed at

2023-03-19 04:34:07.660085

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: agm005489624).

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 agm005489624
data_agm005489624
_cell_length_a     4.51515
_cell_length_b     4.51515
_cell_length_c     7.83575
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       138.34237
_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 0.33333 0.66667 0.08220 1.00000
  Ta2 Ta 0.66667 0.33333 0.58220 1.00000
  Ta3 Ta 0.66667 0.33333 0.91780 1.00000
  Ta4 Ta 0.33333 0.66667 0.41780 1.00000
  Ir1 Ir 0.00000 0.00000 0.25000 1.00000
  Ir2 Ir 0.00000 0.00000 0.75000 1.00000
  Ir3 Ir 0.33333 0.66667 0.75000 1.00000
  Ir4 Ir 0.66667 0.33333 0.25000 1.00000
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