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TaTi5In2

Alexandria ALEX

Alex-ID: agm005961586 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
TaTi5In2
Alex-ID
agm005961586
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
146.88
ų
Cell a
4.7360
Å
Cell b
4.7360
Å
Cell c
7.3549
Å
α angle
108.78
°
β angle
108.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTi5In2
Ta
1.00 · 12.5%
Ti
5.00 · 62.5%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0247
eV/atom
Formation energy
-0.0978
eV/atom
Corrected total energy
-57.6492
eV
Raw total energy
-57.6492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5942
Total magnetisation
1.0291
μB

Additional Information

Prototype ID

AB2C5_257_spg139

Decomposition

TaTi2In Ti3In

Computed at

2023-09-05 13:50:15

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: agm005961586).

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 agm005961586
data_agm005961586
_cell_length_a     4.73604
_cell_length_b     4.73604
_cell_length_c     7.35488
_cell_angle_alpha  108.78183
_cell_angle_beta   108.78183
_cell_angle_gamma  90.00000
_cell_volume       146.87722
_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
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.88565 0.38565 0.77131 1.00000
  Ti3 Ti 0.38565 0.88565 0.77131 1.00000
  Ti4 Ti 0.11435 0.61435 0.22869 1.00000
  Ti5 Ti 0.61435 0.11435 0.22869 1.00000
  In1 In 0.74939 0.74939 0.49877 1.00000
  In2 In 0.25061 0.25061 0.50123 1.00000
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