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Ti3InO

Alexandria ALEX

Alex-ID: agm003131663 · Space group: C2/m (#12)

Basic Information

Formula
Ti3InO
Alex-ID
agm003131663
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
163.31
ų
Cell a
22.3984
Å
Cell b
8.7647
Å
Cell c
8.7647
Å
α angle
160.31
°
β angle
160.97
°
γ angle
19.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3InO
Ti
6.00 · 60.0%
O
2.00 · 20.0%
In
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1962
eV/atom
Formation energy
-1.0946
eV/atom
Corrected total energy
-73.7708
eV
Raw total energy
-72.3662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
5.3090
Total magnetisation
0.7743
μB

Additional Information

Prototype ID

ABC3_3694_spg12

Decomposition

Ti2In5 Ti2O Ti6In2O

Computed at

2016-02-27 06:26:23

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: agm003131663).

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 agm003131663
data_agm003131663
_cell_length_a     22.39836
_cell_length_b     8.76467
_cell_length_c     8.76467
_cell_angle_alpha  160.31149
_cell_angle_beta   160.97343
_cell_angle_gamma  19.02657
_cell_volume       163.31402
_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 0.65688 0.42321 0.57679 1.00000
  Ti2 Ti 0.34312 0.57679 0.42321 1.00000
  Ti3 Ti 0.02244 0.39755 0.60245 1.00000
  Ti4 Ti 0.97756 0.60245 0.39755 1.00000
  Ti5 Ti 0.68841 0.55542 0.44458 1.00000
  Ti6 Ti 0.31159 0.44458 0.55542 1.00000
  O1 O 0.64244 0.02639 0.97361 1.00000
  O2 O 0.35756 0.97361 0.02639 1.00000
  In1 In 0.79508 0.06556 0.93444 1.00000
  In2 In 0.20492 0.93444 0.06556 1.00000
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