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TaIn

Alexandria ALEX

Alex-ID: agm004364086 · Space group: R-3m (#166)

Basic Information

Formula
TaIn
Alex-ID
agm004364086
Elements
2
Sites
4
Space group
R-3m (#166)
Crystal system
trigonal
Volume
89.71
ų
Cell a
5.6462
Å
Cell b
5.6462
Å
Cell c
5.6462
Å
α angle
47.56
°
β angle
47.56
°
γ angle
47.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaIn
In
2.00 · 50.0%
Ta
2.00 · 50.0%

Energy & Stability

Energy above hull
0.5925
eV/atom
Formation energy
0.5925
eV/atom
Corrected total energy
-26.8746
eV
Raw total energy
-26.8746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3609
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1849_spg166

Decomposition

In Ta

Computed at

2023-02-26 13:09:17.414332

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: agm004364086).

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 agm004364086
data_agm004364086
_cell_length_a     5.64625
_cell_length_b     5.64625
_cell_length_c     5.64625
_cell_angle_alpha  47.55543
_cell_angle_beta   47.55543
_cell_angle_gamma  47.55543
_cell_volume       89.70965
_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
  In1 In 0.11124 0.11124 0.11124 1.00000
  In2 In 0.88876 0.88876 0.88876 1.00000
  Ta1 Ta 0.33094 0.33094 0.33094 1.00000
  Ta2 Ta 0.66906 0.66906 0.66906 1.00000
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