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Ta3Nb2In3

Alexandria ALEX

Alex-ID: agm008974902 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Ta3Nb2In3
Alex-ID
agm008974902
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
155.05
ų
Cell a
9.5276
Å
Cell b
9.5276
Å
Cell c
9.5276
Å
α angle
157.80
°
β angle
151.64
°
γ angle
36.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Nb2In3
Ta
3.00 · 37.5%
Nb
2.00 · 25.0%
In
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1456
eV/atom
Formation energy
0.1328
eV/atom
Corrected total energy
-62.9439
eV
Raw total energy
-62.9439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
4.8919
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_13_spg12

Decomposition

Ta2Nb Nb7In In

Computed at

2024-07-11 00:04:53.706789

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: agm008974902).

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 agm008974902
data_agm008974902
_cell_length_a     9.52763
_cell_length_b     9.52763
_cell_length_c     9.52763
_cell_angle_alpha  157.80083
_cell_angle_beta   151.63516
_cell_angle_gamma  36.31083
_cell_volume       155.05424
_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 0.37822 0.37822 0.00000 1.00000
  Ta2 Ta 0.50000 0.00000 0.50000 1.00000
  Ta3 Ta 0.62178 0.62178 0.00000 1.00000
  Nb1 Nb 0.74093 0.24093 0.50000 1.00000
  Nb2 Nb 0.25907 0.75907 0.50000 1.00000
  In1 In 0.86791 0.86791 0.00000 1.00000
  In2 In 0.13209 0.13209 0.00000 1.00000
  In3 In 0.00000 0.50000 0.50000 1.00000
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