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Ti5AlCo6

Alexandria ALEX

Alex-ID: agm063671216 · Space group: Cmmm (#65)

Basic Information

Formula
Ti5AlCo6
Alex-ID
agm063671216
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
155.74
ų
Cell a
6.6527
Å
Cell b
6.6527
Å
Cell c
5.8752
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5AlCo6
Ti
5.00 · 41.7%
Al
1.00 · 8.3%
Co
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-0.4412
eV/atom
Corrected total energy
-91.2574
eV
Raw total energy
-91.2573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
9.0527
Total magnetisation
3.8975
μB

Additional Information

Prototype ID

AB5C6_89_spg12

Decomposition

TiAlCo2 TiCo

Computed at

2025-01-03 22:56:08

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: agm063671216).

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 agm063671216
data_agm063671216
_cell_length_a     6.65269
_cell_length_b     6.65269
_cell_length_c     5.87517
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.20685
_cell_volume       155.73631
_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 0.66738 0.33262 0.50000 1.00000
  Ti2 Ti 0.33789 0.66211 0.00000 1.00000
  Ti3 Ti 0.00000 0.00000 0.50000 1.00000
  Ti4 Ti 0.66211 0.33789 0.00000 1.00000
  Ti5 Ti 0.33262 0.66738 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.83185 0.16815 0.24899 1.00000
  Co2 Co 0.83185 0.16815 0.75101 1.00000
  Co3 Co 0.50000 0.50000 0.74493 1.00000
  Co4 Co 0.50000 0.50000 0.25507 1.00000
  Co5 Co 0.16815 0.83185 0.24899 1.00000
  Co6 Co 0.16815 0.83185 0.75101 1.00000
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