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Ti6In2N

Alexandria ALEX

Alex-ID: agm005776461 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Ti6In2N
Alex-ID
agm005776461
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
146.84
ų
Cell a
5.9215
Å
Cell b
5.9215
Å
Cell c
5.9226
Å
α angle
59.99
°
β angle
59.99
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6In2N
Ti
6.00 · 66.7%
In
2.00 · 22.2%
N
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
-0.5576
eV/atom
Corrected total energy
-65.8801
eV
Raw total energy
-65.8801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
16.8666
Total magnetisation
-0.0055
μB

Additional Information

Prototype ID

AB2C6_2_spg225

Decomposition

Ti6In2N

Computed at

2023-07-12 21:44:54.747273

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: agm005776461).

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 agm005776461
data_agm005776461
_cell_length_a     5.92150
_cell_length_b     5.92151
_cell_length_c     5.92260
_cell_angle_alpha  59.99050
_cell_angle_beta   59.99050
_cell_angle_gamma  60.01130
_cell_volume       146.83730
_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 0.24534 0.24534 0.75443 1.00000
  Ti2 Ti 0.24548 0.75445 0.24552 1.00000
  Ti3 Ti 0.75452 0.24555 0.75448 1.00000
  Ti4 Ti 0.75445 0.24548 0.24552 1.00000
  Ti5 Ti 0.24555 0.75452 0.75448 1.00000
  Ti6 Ti 0.75466 0.75466 0.24557 1.00000
  In1 In 0.24998 0.24998 0.24986 1.00000
  In2 In 0.75002 0.75002 0.75014 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
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