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Ti6Co2Ni

Alexandria ALEX

Alex-ID: agm014594512 · Space group: Fmmm (#69)

Basic Information

Formula
Ti6Co2Ni
Alex-ID
agm014594512
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
129.75
ų
Cell a
7.9748
Å
Cell b
6.7132
Å
Cell c
5.2478
Å
α angle
82.65
°
β angle
56.60
°
γ angle
40.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6Co2Ni
Ti
6.00 · 66.7%
Co
2.00 · 22.2%
Ni
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-0.2850
eV/atom
Corrected total energy
-69.9661
eV
Raw total energy
-69.9661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0375
eV
DOS at Fermi level
9.0447
Total magnetisation
0.0183
μB

Additional Information

Prototype ID

AB2C6_299_spg2

Decomposition

Ti12Co5Ni Ti6CoNi2

Computed at

2025-03-13 02:30:26

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: agm014594512).

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 agm014594512
data_agm014594512
_cell_length_a     7.97476
_cell_length_b     6.71320
_cell_length_c     5.24779
_cell_angle_alpha  82.65352
_cell_angle_beta   56.60494
_cell_angle_gamma  40.74154
_cell_volume       129.75293
_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 0.01131 0.32350 0.67650 1.00000
  Ti2 Ti 0.67650 0.98869 0.01131 1.00000
  Ti3 Ti 0.32350 0.01131 0.98869 1.00000
  Ti4 Ti 0.65637 0.34363 0.65637 1.00000
  Ti5 Ti 0.34363 0.65637 0.34363 1.00000
  Ti6 Ti 0.98869 0.67650 0.32350 1.00000
  Co1 Co 0.66650 0.66650 0.33350 1.00000
  Co2 Co 0.33350 0.33350 0.66650 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
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