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Ta3(AlIr)4

Alexandria ALEX

Alex-ID: agm009868898 · Space group: Immm (#71)

Basic Information

Formula
Ta3(AlIr)4
Alex-ID
agm009868898
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
170.91
ų
Cell a
13.7116
Å
Cell b
13.7116
Å
Cell c
13.7116
Å
α angle
167.98
°
β angle
161.43
°
γ angle
22.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3(AlIr)4
Ta
3.00 · 27.3%
Al
4.00 · 36.4%
Ir
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2155
eV/atom
Formation energy
-0.5269
eV/atom
Corrected total energy
-91.7801
eV
Raw total energy
-91.7801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6505
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

Ta3Ir Ta2Al3Ir TaAl4Ir5

Computed at

2024-03-22 06:03:45.229215

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: agm009868898).

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 agm009868898
data_agm009868898
_cell_length_a     13.71158
_cell_length_b     13.71158
_cell_length_c     13.71158
_cell_angle_alpha  167.98040
_cell_angle_beta   161.43262
_cell_angle_gamma  22.17638
_cell_volume       170.91292
_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 0.63915 0.13915 0.50000 1.00000
  Ta2 Ta 0.36085 0.86085 0.50000 1.00000
  Ta3 Ta 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.18747 0.68747 0.50000 1.00000
  Al2 Al 0.54685 0.54685 0.00000 1.00000
  Al3 Al 0.45315 0.45315 0.00000 1.00000
  Al4 Al 0.81253 0.31253 0.50000 1.00000
  Ir1 Ir 0.72966 0.72966 0.00000 1.00000
  Ir2 Ir 0.90523 0.40523 0.50000 1.00000
  Ir3 Ir 0.09477 0.59477 0.50000 1.00000
  Ir4 Ir 0.27034 0.27034 0.00000 1.00000
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