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Ti3NbIn2

Alexandria ALEX

Alex-ID: agm005663140 · Space group: Cmmm (#65)

Basic Information

Formula
Ti3NbIn2
Alex-ID
agm005663140
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
223.36
ų
Cell a
4.7873
Å
Cell b
7.5118
Å
Cell c
6.5528
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3NbIn2
Ti
6.00 · 50.0%
Nb
2.00 · 16.7%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1541
eV/atom
Corrected total energy
-80.4364
eV
Raw total energy
-80.4364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
10.1031
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Ti3NbIn2

Computed at

2023-08-25 07:20:28.974611

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: agm005663140).

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 agm005663140
data_agm005663140
_cell_length_a     4.78725
_cell_length_b     7.51184
_cell_length_c     6.55277
_cell_angle_alpha  89.99991
_cell_angle_beta   89.99972
_cell_angle_gamma  71.41887
_cell_volume       223.36127
_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 0.82579 0.34841 0.77124 1.00000
  Ti2 Ti 0.50000 0.00000 0.24123 1.00000
  Ti3 Ti 0.17421 0.65159 0.22876 1.00000
  Ti4 Ti 0.82580 0.34841 0.22876 1.00000
  Ti5 Ti 0.17420 0.65159 0.77124 1.00000
  Ti6 Ti 0.50000 1.00000 0.75877 1.00000
  Nb1 Nb 0.33729 0.32541 1.00000 1.00000
  Nb2 Nb 0.66271 0.67459 0.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  In3 In 0.33583 0.32833 0.50000 1.00000
  In4 In 0.66417 0.67167 0.50000 1.00000
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