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Ti3InN

Alexandria ALEX

Alex-ID: agm005758875 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ti3InN
Alex-ID
agm005758875
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
155.15
ų
Cell a
3.1055
Å
Cell b
7.2595
Å
Cell c
7.2595
Å
α angle
71.44
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3InN
Ti
6.00 · 60.0%
In
2.00 · 20.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0290
eV/atom
Formation energy
-0.9199
eV/atom
Corrected total energy
-78.0130
eV
Raw total energy
-78.0130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
8.1618
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC3_6972_spg38

Decomposition

Ti3InN

Computed at

2023-07-07 22:12:31.674215

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: agm005758875).

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 agm005758875
data_agm005758875
_cell_length_a     3.10547
_cell_length_b     7.25951
_cell_length_c     7.25952
_cell_angle_alpha  71.44348
_cell_angle_beta   90.00039
_cell_angle_gamma  89.99972
_cell_volume       155.15114
_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 0.86323 0.34211 0.81962 1.00000
  Ti2 Ti 0.86322 0.04622 0.67323 1.00000
  Ti3 Ti 0.86324 0.62095 0.09851 1.00000
  Ti4 Ti 0.36323 0.97266 0.02493 1.00000
  Ti5 Ti 0.86324 0.76733 0.39439 1.00000
  Ti6 Ti 0.36323 0.41565 0.46791 1.00000
  In1 In 0.36323 0.69414 0.74648 1.00000
  In2 In 0.86326 0.19415 0.24644 1.00000
  N1 N 0.36324 0.69416 0.24643 1.00000
  N2 N 0.36323 0.19417 0.74642 1.00000
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