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Ti2Nb4In3

Alexandria ALEX

Alex-ID: agm005642822 · Space group: C2/m (#12)

Basic Information

Formula
Ti2Nb4In3
Alex-ID
agm005642822
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.78
ų
Cell a
3.5191
Å
Cell b
7.3066
Å
Cell c
7.2486
Å
α angle
107.62
°
β angle
104.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Nb4In3
Ti
2.00 · 22.2%
Nb
4.00 · 44.4%
In
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0658
eV/atom
Formation energy
-0.0298
eV/atom
Corrected total energy
-64.6460
eV
Raw total energy
-64.6460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6148
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C4_37_spg12

Decomposition

TiNb2In Ti2In5 Nb7In

Computed at

2023-06-29 04:15:47.140172

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: agm005642822).

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 agm005642822
data_agm005642822
_cell_length_a     3.51913
_cell_length_b     7.30662
_cell_length_c     7.24859
_cell_angle_alpha  107.62297
_cell_angle_beta   104.04867
_cell_angle_gamma  90.00000
_cell_volume       171.77697
_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
  Ti1 Ti 0.67250 0.01843 0.34499 1.00000
  Ti2 Ti 0.32750 0.98157 0.65501 1.00000
  Nb1 Nb 0.79173 0.66094 0.58346 1.00000
  Nb2 Nb 0.20827 0.33906 0.41654 1.00000
  Nb3 Nb 0.44730 0.65459 0.89459 1.00000
  Nb4 Nb 0.55270 0.34541 0.10541 1.00000
  In1 In 0.87379 0.31464 0.74758 1.00000
  In2 In 0.12621 0.68536 0.25242 1.00000
  In3 In 0.00000 0.00000 0.00000 1.00000
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