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Ta3Ti8In3

Alexandria ALEX

Alex-ID: agm005695629 · Space group: C2/m (#12)

Basic Information

Formula
Ta3Ti8In3
Alex-ID
agm005695629
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.32
ų
Cell a
4.4257
Å
Cell b
8.6486
Å
Cell c
9.4885
Å
α angle
129.46
°
β angle
103.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Ti8In3
Ta
3.00 · 21.4%
Ti
8.00 · 57.1%
In
3.00 · 21.4%

Energy & Stability

Energy above hull
0.3585
eV/atom
Formation energy
0.2523
eV/atom
Corrected total energy
-103.4943
eV
Raw total energy
-103.4943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
17.4961
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_75_spg12

Decomposition

Ta2Ti2In Ti3In Ti

Computed at

2023-06-29 13:32:49.974186

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: agm005695629).

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 agm005695629
data_agm005695629
_cell_length_a     4.42574
_cell_length_b     8.64865
_cell_length_c     9.48847
_cell_angle_alpha  129.45743
_cell_angle_beta   103.48684
_cell_angle_gamma  89.99955
_cell_volume       267.31730
_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 1.00000 1.00000 1.00000
  Ta2 Ta 0.99158 0.73466 0.98316 1.00000
  Ta3 Ta 0.00842 0.26534 0.01684 1.00000
  Ti1 Ti 0.36843 0.06508 0.73687 1.00000
  Ti2 Ti 0.63157 0.93492 0.26313 1.00000
  Ti3 Ti 0.37283 0.56669 0.74566 1.00000
  Ti4 Ti 0.62717 0.43331 0.25434 1.00000
  Ti5 Ti 0.15012 0.73387 0.30022 1.00000
  Ti6 Ti 0.84988 0.26613 0.69978 1.00000
  Ti7 Ti 0.23642 0.59292 0.47284 1.00000
  Ti8 Ti 0.76358 0.40708 0.52716 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.14857 0.17393 0.29714 1.00000
  In3 In 0.85143 0.82607 0.70286 1.00000
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