Ti7Co3

Alexandria ALEX

Alex-ID: agm003291313 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula

Ti7Co3

Alex-ID

agm003291313

Elements

Sites

Space group

P6_3mc (#186)

Crystal system

hexagonal

Volume

306.77

Å³

Cell a

5.2142

Cell b

8.2424

Cell c

8.2424

α angle

120.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ti7Co3

14.00 · 70.0%

6.00 · 30.0%

Energy & Stability

Energy above hull

0.0449

eV/atom

Formation energy

-0.2091

eV/atom

Corrected total energy

-157.4541

Raw total energy

-157.4541

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

22.6097

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B7_3_spg186

Decomposition

Ti2Co Ti

Computed at

2022-01-16 23:10:28.339202

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: agm003291313).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm003291313
data_agm003291313
_cell_length_a     5.21415
_cell_length_b     8.24238
_cell_length_c     8.24238
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       306.77446
_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 0.11091 0.66667 0.33333 1.00000
  Ti2 Ti 0.61091 0.33333 0.66667 1.00000
  Ti3 Ti 0.92396 0.86863 0.73727 1.00000
  Ti4 Ti 0.92396 0.86863 0.13137 1.00000
  Ti5 Ti 0.92396 0.26273 0.13137 1.00000
  Ti6 Ti 0.42396 0.13137 0.26273 1.00000
  Ti7 Ti 0.42396 0.13137 0.86863 1.00000
  Ti8 Ti 0.42396 0.73727 0.86863 1.00000
  Ti9 Ti 0.13377 0.46349 0.92697 1.00000
  Ti10 Ti 0.13377 0.46349 0.53651 1.00000
  Ti11 Ti 0.13377 0.07302 0.53651 1.00000
  Ti12 Ti 0.63377 0.53651 0.07303 1.00000
  Ti13 Ti 0.63377 0.53651 0.46349 1.00000
  Ti14 Ti 0.63377 0.92698 0.46349 1.00000
  Co1 Co 0.87464 0.19097 0.38194 1.00000
  Co2 Co 0.87464 0.19097 0.80903 1.00000
  Co3 Co 0.87464 0.61806 0.80903 1.00000
  Co4 Co 0.37464 0.80903 0.61806 1.00000
  Co5 Co 0.37464 0.80903 0.19097 1.00000
  Co6 Co 0.37464 0.38194 0.19097 1.00000

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