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HfTi(AlCo2)2

Alexandria ALEX

Alex-ID: agm035355213 · Space group: R-3m (#166)

Basic Information

Formula
HfTi(AlCo2)2
Alex-ID
agm035355213
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
104.37
ų
Cell a
7.2772
Å
Cell b
7.2772
Å
Cell c
7.2772
Å
α angle
33.47
°
β angle
33.47
°
γ angle
33.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTi(AlCo2)2
Hf
1.00 · 12.5%
Ti
1.00 · 12.5%
Al
2.00 · 25.0%
Co
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-0.5792
eV/atom
Corrected total energy
-58.4678
eV
Raw total energy
-58.4678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0292
eV
DOS at Fermi level
3.5192
Total magnetisation
1.9227
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

TiAlCo2 HfAlCo2

Computed at

2024-12-15 08:47:26

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: agm035355213).

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 agm035355213
data_agm035355213
_cell_length_a     7.27718
_cell_length_b     7.27718
_cell_length_c     7.27718
_cell_angle_alpha  33.46704
_cell_angle_beta   33.46704
_cell_angle_gamma  33.46704
_cell_volume       104.37393
_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
  Hf1 Hf 0.50000 0.50000 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.25205 0.25205 0.25205 1.00000
  Al2 Al 0.74795 0.74795 0.74795 1.00000
  Co1 Co 0.62706 0.62706 0.62706 1.00000
  Co2 Co 0.12189 0.12189 0.12189 1.00000
  Co3 Co 0.87811 0.87811 0.87811 1.00000
  Co4 Co 0.37294 0.37294 0.37294 1.00000
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