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TaIr2

Alexandria ALEX

Alex-ID: agm005509809 · Space group: Imma (#74)

Basic Information

Formula
TaIr2
Alex-ID
agm005509809
Elements
2
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
204.44
ų
Cell a
2.8160
Å
Cell b
3.8962
Å
Cell c
18.6338
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaIr2
Ir
8.00 · 66.7%
Ta
4.00 · 33.3%

Energy & Stability

Energy above hull
0.4252
eV/atom
Formation energy
-0.2329
eV/atom
Corrected total energy
-121.0927
eV
Raw total energy
-121.0927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
6.1877
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1941_spg74

Decomposition

TaIr2

Computed at

2023-05-04 01:16:50

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: agm005509809).

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 agm005509809
data_agm005509809
_cell_length_a     2.81601
_cell_length_b     3.89616
_cell_length_c     18.63378
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.44270
_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
  Ir1 Ir 0.00000 0.25000 0.04631 1.00000
  Ir2 Ir 0.00000 0.75000 0.95369 1.00000
  Ir3 Ir 0.50000 0.75000 0.54631 1.00000
  Ir4 Ir 0.50000 0.25000 0.45369 1.00000
  Ir5 Ir 0.00000 0.25000 0.19197 1.00000
  Ir6 Ir 0.00000 0.75000 0.80803 1.00000
  Ir7 Ir 0.50000 0.75000 0.69197 1.00000
  Ir8 Ir 0.50000 0.25000 0.30803 1.00000
  Ta1 Ta 0.00000 0.25000 0.61497 1.00000
  Ta2 Ta 0.00000 0.75000 0.38503 1.00000
  Ta3 Ta 0.50000 0.75000 0.11497 1.00000
  Ta4 Ta 0.50000 0.25000 0.88503 1.00000
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