Navigation

HEAS Data Platform · Materials Science Database

Ti6In2C

Alexandria ALEX

Alex-ID: agm005776419 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Ti6In2C
Alex-ID
agm005776419
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
149.72
ų
Cell a
5.9600
Å
Cell b
5.9600
Å
Cell c
5.9610
Å
α angle
59.99
°
β angle
59.99
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6In2C
Ti
6.00 · 66.7%
In
2.00 · 22.2%
C
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0400
eV/atom
Formation energy
-0.3147
eV/atom
Corrected total energy
-64.9650
eV
Raw total energy
-64.9650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
11.1070
Total magnetisation
2.2817
μB

Additional Information

Prototype ID

AB2C6_1731_spg139

Decomposition

Ti3InC Ti3In

Computed at

2023-07-06 15:06:33.410417

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: agm005776419).

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 agm005776419
data_agm005776419
_cell_length_a     5.96005
_cell_length_b     5.96005
_cell_length_c     5.96096
_cell_angle_alpha  59.99096
_cell_angle_beta   59.99097
_cell_angle_gamma  60.00914
_cell_volume       149.71718
_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 0.24640 0.24640 0.75332 1.00000
  Ti2 Ti 0.24652 0.75349 0.24648 1.00000
  Ti3 Ti 0.75348 0.24651 0.75352 1.00000
  Ti4 Ti 0.75349 0.24652 0.24648 1.00000
  Ti5 Ti 0.24651 0.75348 0.75352 1.00000
  Ti6 Ti 0.75360 0.75360 0.24668 1.00000
  In1 In 0.24998 0.24998 0.24986 1.00000
  In2 In 0.75002 0.75002 0.75014 1.00000
  C1 C 0.50000 0.50000 0.50000 1.00000
Get direct link