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Ti2Co13

Alexandria ALEX

Alex-ID: agm003286237 · Space group: R-3m (#166)

Basic Information

Formula
Ti2Co13
Alex-ID
agm003286237
Elements
2
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
212.44
ų
Cell a
6.4627
Å
Cell b
6.4627
Å
Cell c
6.9583
Å
α angle
62.33
°
β angle
62.33
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Co13
Ti
2.00 · 13.3%
Co
13.00 · 86.7%

Energy & Stability

Energy above hull
0.5736
eV/atom
Formation energy
0.4406
eV/atom
Corrected total energy
-101.7905
eV
Raw total energy
-101.7905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
19.2040
Total magnetisation
17.2105
μB

Additional Information

Prototype ID

A2B13_20_spg166

Decomposition

TiCo3 Co

Computed at

2022-01-15 22:38:43.820490

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: agm003286237).

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 agm003286237
data_agm003286237
_cell_length_a     6.46265
_cell_length_b     6.46265
_cell_length_c     6.95832
_cell_angle_alpha  62.32968
_cell_angle_beta   62.32968
_cell_angle_gamma  59.99999
_cell_volume       212.44093
_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 0.26077 0.26077 0.21768 1.00000
  Ti2 Ti 0.73923 0.73923 0.78232 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.48520 0.85444 0.17516 1.00000
  Co3 Co 0.48520 0.48520 0.17516 1.00000
  Co4 Co 0.85444 0.48520 0.17516 1.00000
  Co5 Co 0.14556 0.51480 0.82484 1.00000
  Co6 Co 0.51480 0.14556 0.82484 1.00000
  Co7 Co 0.51480 0.51480 0.82484 1.00000
  Co8 Co 0.26063 0.88845 0.59028 1.00000
  Co9 Co 0.26063 0.26063 0.59028 1.00000
  Co10 Co 0.88845 0.26063 0.59028 1.00000
  Co11 Co 0.11155 0.73937 0.40972 1.00000
  Co12 Co 0.73937 0.11155 0.40972 1.00000
  Co13 Co 0.73937 0.73937 0.40972 1.00000
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