Navigation

HEAS Data Platform · Materials Science Database

Hf5AlCo6

Alexandria ALEX

Alex-ID: agm006116397 · Space group: Immm (#71)

Basic Information

Formula
Hf5AlCo6
Alex-ID
agm006116397
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
181.75
ų
Cell a
4.3976
Å
Cell b
7.6484
Å
Cell c
7.6484
Å
α angle
120.16
°
β angle
106.71
°
γ angle
106.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5AlCo6
Co
6.00 · 50.0%
Hf
5.00 · 41.7%
Al
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0477
eV/atom
Formation energy
-0.4199
eV/atom
Corrected total energy
-101.2937
eV
Raw total energy
-101.2937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
8.6757
Total magnetisation
3.9315
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

HfAlCo2 HfCo

Computed at

2023-08-17 11:25:31.384951

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: agm006116397).

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 agm006116397
data_agm006116397
_cell_length_a     4.39757
_cell_length_b     7.64838
_cell_length_c     7.64838
_cell_angle_alpha  120.15911
_cell_angle_beta   106.71065
_cell_angle_gamma  106.71063
_cell_volume       181.74869
_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 0.25104 0.08493 0.41730 1.00000
  Co2 Co 0.74896 0.58270 0.91507 1.00000
  Co3 Co 0.75504 0.25492 0.25492 1.00000
  Co4 Co 0.24496 0.74508 0.74508 1.00000
  Co5 Co 0.25104 0.41730 0.08493 1.00000
  Co6 Co 0.74896 0.91507 0.58270 1.00000
  Hf1 Hf 0.50000 0.15825 0.84175 1.00000
  Hf2 Hf 0.00000 0.33046 0.66954 1.00000
  Hf3 Hf 0.50000 0.50000 0.50000 1.00000
  Hf4 Hf 1.00000 0.66954 0.33046 1.00000
  Hf5 Hf 0.50000 0.84175 0.15825 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
Get direct link