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Ti3In3Co2

Alexandria ALEX

Alex-ID: agm009290144 · Space group: Cmcm (#63)

Basic Information

Formula
Ti3In3Co2
Alex-ID
agm009290144
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
286.37
ų
Cell a
6.8926
Å
Cell b
6.8926
Å
Cell c
13.5374
Å
α angle
90.00
°
β angle
90.00
°
γ angle
153.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3In3Co2
Ti
6.00 · 37.5%
In
6.00 · 37.5%
Co
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1102
eV/atom
Formation energy
-0.1485
eV/atom
Corrected total energy
-94.8584
eV
Raw total energy
-94.8584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
9.4501
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_10_spg63

Decomposition

Ti3InCo4 Ti4In5Co2 TiCo

Computed at

2024-03-08 11:14:28.742777

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: agm009290144).

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 agm009290144
data_agm009290144
_cell_length_a     6.89265
_cell_length_b     6.89265
_cell_length_c     13.53739
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  153.55927
_cell_volume       286.37310
_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 0.16362 0.83638 0.93703 1.00000
  Ti2 Ti 0.83638 0.16362 0.43703 1.00000
  Ti3 Ti 0.16362 0.83638 0.56297 1.00000
  Ti4 Ti 0.83638 0.16362 0.06297 1.00000
  Ti5 Ti 0.29955 0.70045 0.75000 1.00000
  Ti6 Ti 0.70045 0.29955 0.25000 1.00000
  In1 In 0.45800 0.54200 0.90018 1.00000
  In2 In 0.54200 0.45800 0.40018 1.00000
  In3 In 0.45800 0.54200 0.59982 1.00000
  In4 In 0.54200 0.45800 0.09982 1.00000
  In5 In 0.61846 0.38154 0.75000 1.00000
  In6 In 0.38154 0.61846 0.25000 1.00000
  Co1 Co 0.20911 0.79089 0.38808 1.00000
  Co2 Co 0.79089 0.20911 0.88808 1.00000
  Co3 Co 0.20911 0.79089 0.11192 1.00000
  Co4 Co 0.79089 0.20911 0.61192 1.00000
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