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Ta(TiSi3)2

Alexandria ALEX

Alex-ID: agm005824601 · Space group: C222 (#21)

Basic Information

Formula
Ta(TiSi3)2
Alex-ID
agm005824601
Elements
3
Sites
9
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
128.85
ų
Cell a
4.7588
Å
Cell b
4.7475
Å
Cell c
6.5908
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta(TiSi3)2
Ta
1.00 · 11.1%
Ti
2.00 · 22.2%
Si
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-0.5388
eV/atom
Corrected total energy
-65.0297
eV
Raw total energy
-65.0297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6416
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_164_spg21

Decomposition

Ta2TiSi6 TiSi2

Computed at

2023-07-09 13:50:39.114974

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: agm005824601).

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 agm005824601
data_agm005824601
_cell_length_a     4.75875
_cell_length_b     4.74749
_cell_length_c     6.59083
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.07851
_cell_volume       128.84993
_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 0.50000 0.00000 0.00000 1.00000
  Ti1 Ti 0.00000 0.50000 0.66798 1.00000
  Ti2 Ti 0.50000 0.50000 0.33202 1.00000
  Si1 Si 0.83637 0.67274 0.00000 1.00000
  Si2 Si 0.31915 0.16268 0.66358 1.00000
  Si3 Si 0.84353 0.16268 0.33642 1.00000
  Si4 Si 0.16363 0.32726 0.00000 1.00000
  Si5 Si 0.68085 0.83732 0.66358 1.00000
  Si6 Si 0.15647 0.83732 0.33642 1.00000
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