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Ta3Ti2Si3

Alexandria ALEX

Alex-ID: agm010035033 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Ta3Ti2Si3
Alex-ID
agm010035033
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
248.66
ų
Cell a
7.5007
Å
Cell b
7.5007
Å
Cell c
5.1035
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Ti2Si3
Ta
6.00 · 37.5%
Ti
4.00 · 25.0%
Si
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0415
eV/atom
Formation energy
-0.6407
eV/atom
Corrected total energy
-145.4847
eV
Raw total energy
-145.4847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
18.9114
Total magnetisation
-0.0034
μB

Additional Information

Prototype ID

A2B3C3_61_spg193

Decomposition

Ta2Si Ta(TiSi)2

Computed at

2024-03-18 05:47:41.929704

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: agm010035033).

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 agm010035033
data_agm010035033
_cell_length_a     7.50068
_cell_length_b     7.50068
_cell_length_c     5.10352
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       248.65765
_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 0.24213 0.24213 0.25000 1.00000
  Ta2 Ta 0.75787 0.00000 0.25000 1.00000
  Ta3 Ta 0.00000 0.75787 0.25000 1.00000
  Ta4 Ta 0.75787 0.75787 0.75000 1.00000
  Ta5 Ta 0.24213 0.00000 0.75000 1.00000
  Ta6 Ta 0.00000 0.24213 0.75000 1.00000
  Ti1 Ti 0.33333 0.66667 0.00000 1.00000
  Ti2 Ti 0.66667 0.33333 0.50000 1.00000
  Ti3 Ti 0.66667 0.33333 0.00000 1.00000
  Ti4 Ti 0.33333 0.66667 0.50000 1.00000
  Si1 Si 0.59973 0.59973 0.25000 1.00000
  Si2 Si 0.40027 0.00000 0.25000 1.00000
  Si3 Si 0.00000 0.40027 0.25000 1.00000
  Si4 Si 0.40027 0.40027 0.75000 1.00000
  Si5 Si 0.59973 0.00000 0.75000 1.00000
  Si6 Si 0.00000 0.59973 0.75000 1.00000
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