Navigation

HEAS Data Platform · Materials Science Database

Ti4Nb4In3

Alexandria ALEX

Alex-ID: agm005693566 · Space group: C2/m (#12)

Basic Information

Formula
Ti4Nb4In3
Alex-ID
agm005693566
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.16
ų
Cell a
2.9052
Å
Cell b
4.7043
Å
Cell c
15.3267
Å
α angle
81.18
°
β angle
84.93
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4Nb4In3
Ti
4.00 · 36.4%
Nb
4.00 · 36.4%
In
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1577
eV/atom
Formation energy
0.0320
eV/atom
Corrected total energy
-79.8155
eV
Raw total energy
-79.8155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8977
Total magnetisation
1.5187
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

Ti3NbIn2 TiNb2In Ti2NbIn

Computed at

2023-07-02 03:56:52.017384

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: agm005693566).

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 agm005693566
data_agm005693566
_cell_length_a     2.90522
_cell_length_b     4.70426
_cell_length_c     15.32670
_cell_angle_alpha  81.17613
_cell_angle_beta   84.93155
_cell_angle_gamma  90.00905
_cell_volume       206.15969
_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 0.48743 0.54514 0.90997 1.00000
  Ti2 Ti 0.51271 0.45490 0.09001 1.00000
  Ti3 Ti 0.08122 0.81430 0.37131 1.00000
  Ti4 Ti 0.91874 0.18572 0.62870 1.00000
  Nb1 Nb 0.69343 0.09369 0.81308 1.00000
  Nb2 Nb 0.38052 0.26923 0.46149 1.00000
  Nb3 Nb 0.61944 0.73078 0.53855 1.00000
  Nb4 Nb 0.30660 0.90635 0.18690 1.00000
  In1 In 0.21843 0.63601 0.72835 1.00000
  In2 In 0.78157 0.36402 0.27165 1.00000
  In3 In 0.00006 0.00002 0.99999 1.00000
Get direct link