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TaIr

Alexandria ALEX

Alex-ID: agm005476573 · Space group: Cm (#8)

Basic Information

Formula
TaIr
Alex-ID
agm005476573
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
98.05
ų
Cell a
5.3319
Å
Cell b
5.3319
Å
Cell c
6.8313
Å
α angle
73.04
°
β angle
73.04
°
γ angle
32.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaIr
Ta
3.00 · 50.0%
Ir
3.00 · 50.0%

Energy & Stability

Energy above hull
0.2158
eV/atom
Formation energy
-0.3774
eV/atom
Corrected total energy
-64.4052
eV
Raw total energy
-64.4052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0210
eV
DOS at Fermi level
4.6357
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_37_spg8

Decomposition

TaIr

Computed at

2023-03-22 00:17:47.120114

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: agm005476573).

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 agm005476573
data_agm005476573
_cell_length_a     5.33186
_cell_length_b     5.33186
_cell_length_c     6.83130
_cell_angle_alpha  73.03874
_cell_angle_beta   73.03874
_cell_angle_gamma  31.99539
_cell_volume       98.04695
_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 0.01124 0.01124 0.01759 1.00000
  Ta2 Ta 0.93694 0.93694 0.58485 1.00000
  Ta3 Ta 0.28895 0.28895 0.94078 1.00000
  Ir1 Ir 0.61699 0.61699 0.28035 1.00000
  Ir2 Ir 0.33057 0.33057 0.32708 1.00000
  Ir3 Ir 0.64865 0.64865 0.68268 1.00000
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