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Hf3Al3CoSi2

Alexandria ALEX

Alex-ID: agm002328512 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Hf3Al3CoSi2
Alex-ID
agm002328512
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
145.45
ų
Cell a
3.8547
Å
Cell b
6.6008
Å
Cell c
6.6008
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Al3CoSi2
Co
1.00 · 11.1%
Si
2.00 · 22.2%
Hf
3.00 · 33.3%
Al
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0472
eV/atom
Formation energy
-0.6193
eV/atom
Corrected total energy
-64.6402
eV
Raw total energy
-64.6402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
6.7399
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Hf3Si2 Hf2(Al3Co)3 HfSi

Computed at

2019-02-07 21:50:23

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: agm002328512).

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 agm002328512
data_agm002328512
_cell_length_a     3.85466
_cell_length_b     6.60076
_cell_length_c     6.60076
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       145.44685
_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
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.33333 0.66667 1.00000
  Si2 Si 0.50000 0.66667 0.33333 1.00000
  Hf1 Hf 0.00000 1.00000 0.60020 1.00000
  Hf2 Hf 0.00000 0.60020 1.00000 1.00000
  Hf3 Hf 0.00000 0.39980 0.39980 1.00000
  Al1 Al 0.50000 0.76248 0.76248 1.00000
  Al2 Al 0.50000 0.23752 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.23752 1.00000
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