Navigation

HEAS Data Platform · Materials Science Database

Ta2TiIr3

Alexandria ALEX

Alex-ID: agm005706035 · Space group: Cmmm (#65)

Basic Information

Formula
Ta2TiIr3
Alex-ID
agm005706035
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
189.69
ų
Cell a
4.1195
Å
Cell b
6.4860
Å
Cell c
7.4848
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2TiIr3
Ta
4.00 · 33.3%
Ti
2.00 · 16.7%
Ir
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
-0.6654
eV/atom
Corrected total energy
-124.3516
eV
Raw total energy
-124.3516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
10.6222
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

TaTi5Ir6 TaIr

Computed at

2023-08-29 22:57:07.187635

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: agm005706035).

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 agm005706035
data_agm005706035
_cell_length_a     4.11955
_cell_length_b     6.48605
_cell_length_c     7.48479
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00006
_cell_angle_gamma  71.52852
_cell_volume       189.68720
_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 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.00000 0.00000 0.50000 1.00000
  Ta3 Ta 0.33368 0.33244 0.50000 1.00000
  Ta4 Ta 0.66632 0.66756 0.50000 1.00000
  Ti1 Ti 0.33057 0.33900 1.00000 1.00000
  Ti2 Ti 0.66943 0.66100 0.00000 1.00000
  Ir1 Ir 0.83301 0.33406 0.76076 1.00000
  Ir2 Ir 0.49999 1.00000 0.23909 1.00000
  Ir3 Ir 0.16699 0.66594 0.23924 1.00000
  Ir4 Ir 0.83299 0.33406 0.23924 1.00000
  Ir5 Ir 0.16701 0.66594 0.76076 1.00000
  Ir6 Ir 0.50001 0.00000 0.76091 1.00000
Get direct link