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Ti5In4Co

Alexandria ALEX

Alex-ID: agm003658848 · Space group: I4/mmm (#139)

Basic Information

Formula
Ti5In4Co
Alex-ID
agm003658848
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
193.30
ų
Cell a
4.5166
Å
Cell b
6.9208
Å
Cell c
6.9208
Å
α angle
83.89
°
β angle
70.96
°
γ angle
70.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5In4Co
Ti
5.00 · 50.0%
In
4.00 · 40.0%
Co
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1714
eV/atom
Formation energy
-0.0283
eV/atom
Corrected total energy
-57.9595
eV
Raw total energy
-57.9595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
10.4498
Total magnetisation
2.2870
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Ti2In Ti5(In2Co)2 TiIn

Computed at

2022-04-08 05:55:15.391757

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: agm003658848).

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 agm003658848
data_agm003658848
_cell_length_a     4.51658
_cell_length_b     6.92081
_cell_length_c     6.92081
_cell_angle_alpha  83.88788
_cell_angle_beta   70.95540
_cell_angle_gamma  70.95540
_cell_volume       193.29925
_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 0.82197 0.35821 1.00000 1.00000
  Ti2 Ti 0.18018 1.00000 0.64179 1.00000
  Ti3 Ti 0.82196 0.00000 0.35821 1.00000
  Ti4 Ti 0.18018 0.64179 0.00000 1.00000
  Ti5 Ti 0.50075 0.00000 0.00000 1.00000
  In1 In 0.50113 0.31533 0.68467 1.00000
  In2 In 0.81646 0.68467 0.68467 1.00000
  In3 In 0.18580 0.31533 0.31533 1.00000
  In4 In 0.50113 0.68467 0.31533 1.00000
  Co1 Co 0.00075 1.00000 1.00000 1.00000
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