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Ta3Ti5

Alexandria ALEX

Alex-ID: agm010205366 · Space group: Pmm2 (#25)

Basic Information

Formula
Ta3Ti5
Alex-ID
agm010205366
Elements
2
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
140.63
ų
Cell a
3.3090
Å
Cell b
6.4174
Å
Cell c
6.6224
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Ti5
Ta
3.00 · 37.5%
Ti
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0723
eV/atom
Formation energy
0.0723
eV/atom
Corrected total energy
-74.4538
eV
Raw total energy
-74.4538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6101
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A3B5_38_spg25

Decomposition

Ti Ta

Computed at

2024-10-15 14:17:58.659812

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: agm010205366).

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 agm010205366
data_agm010205366
_cell_length_a     3.30898
_cell_length_b     6.41735
_cell_length_c     6.62243
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       140.62630
_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 0.00144 0.76437 1.00000
  Ta2 Ta 0.50000 0.26750 0.00000 1.00000
  Ta3 Ta 0.00000 0.00144 0.23563 1.00000
  Ti1 Ti 0.00000 0.49821 0.27578 1.00000
  Ti2 Ti 0.50000 0.77701 0.50000 1.00000
  Ti3 Ti 0.50000 0.22283 0.50000 1.00000
  Ti4 Ti 0.00000 0.49821 0.72422 1.00000
  Ti5 Ti 0.50000 0.73337 0.00000 1.00000
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