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HEAS Data Platform · Materials Science Database

Ti8Al4Co3

Alexandria ALEX

Alex-ID: agm005707437 · Space group: P-4m2 (#115)

Basic Information

Formula
Ti8Al4Co3
Alex-ID
agm005707437
Elements
3
Sites
15
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
229.93
ų
Cell a
4.0063
Å
Cell b
4.0063
Å
Cell c
14.3254
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti8Al4Co3
Ti
8.00 · 53.3%
Al
4.00 · 26.7%
Co
3.00 · 20.0%

Energy & Stability

Energy above hull
0.0908
eV/atom
Formation energy
-0.3459
eV/atom
Corrected total energy
-104.7009
eV
Raw total energy
-104.7009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.8274
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

A3B4C8_1_spg115

Decomposition

Ti13Al9Co8 Ti3Al Ti2Co

Computed at

2023-06-29 17:46:38.237126

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: agm005707437).

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 agm005707437
data_agm005707437
_cell_length_a     4.00628
_cell_length_b     4.00628
_cell_length_c     14.32543
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       229.92743
_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 0.50000 0.00000 0.09097 1.00000
  Ti2 Ti 0.50000 0.00000 0.60520 1.00000
  Ti3 Ti 0.00000 0.50000 0.39480 1.00000
  Ti4 Ti 0.00000 0.50000 0.90903 1.00000
  Ti5 Ti 0.50000 0.50000 0.25014 1.00000
  Ti6 Ti 0.50000 0.50000 0.74986 1.00000
  Ti7 Ti 0.00000 0.00000 0.24458 1.00000
  Ti8 Ti 0.00000 0.00000 0.75542 1.00000
  Al1 Al 0.50000 0.00000 0.39046 1.00000
  Al2 Al 0.50000 0.00000 0.89440 1.00000
  Al3 Al 0.00000 0.50000 0.10560 1.00000
  Al4 Al 0.00000 0.50000 0.60954 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  Co3 Co 0.00000 0.00000 0.50000 1.00000
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