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Ti5Co2

Alexandria ALEX

Alex-ID: agm007843376 · Space group: C2/m (#12)

Basic Information

Formula
Ti5Co2
Alex-ID
agm007843376
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
102.62
ų
Cell a
5.2155
Å
Cell b
5.2155
Å
Cell c
6.8495
Å
α angle
81.07
°
β angle
98.93
°
γ angle
146.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5Co2
Ti
5.00 · 71.4%
Co
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
-0.2201
eV/atom
Corrected total energy
-55.2627
eV
Raw total energy
-55.2627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0531
eV
DOS at Fermi level
8.4160
Total magnetisation
-0.0065
μB

Additional Information

Prototype ID

A2B5_8_spg2

Decomposition

Ti2Co Ti

Computed at

2025-04-19 09:39:15

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: agm007843376).

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 agm007843376
data_agm007843376
_cell_length_a     5.21551
_cell_length_b     5.21551
_cell_length_c     6.84949
_cell_angle_alpha  81.07315
_cell_angle_beta   98.92685
_cell_angle_gamma  146.06904
_cell_volume       102.62297
_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 0.63294 0.36706 0.93355 1.00000
  Ti2 Ti 0.36706 0.63294 0.06645 1.00000
  Ti3 Ti 0.76555 0.23445 0.34114 1.00000
  Ti4 Ti 0.50000 0.50000 0.50000 1.00000
  Ti5 Ti 0.23445 0.76555 0.65886 1.00000
  Co1 Co 0.93570 0.06430 0.78026 1.00000
  Co2 Co 0.06430 0.93570 0.21974 1.00000
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