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Hf3Co2

Alexandria ALEX

Alex-ID: agm003286830 · Space group: Immm (#71)

Basic Information

Formula
Hf3Co2
Alex-ID
agm003286830
Elements
2
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
86.09
ų
Cell a
4.0017
Å
Cell b
5.2112
Å
Cell c
5.2112
Å
α angle
62.45
°
β angle
67.42
°
γ angle
67.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Co2
Hf
3.00 · 60.0%
Co
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0684
eV/atom
Formation energy
-0.2861
eV/atom
Corrected total energy
-45.5386
eV
Raw total energy
-45.5386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
4.7323
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_36_spg71

Decomposition

Hf2Co HfCo

Computed at

2022-01-15 11:24:11.326732

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: agm003286830).

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 agm003286830
data_agm003286830
_cell_length_a     4.00171
_cell_length_b     5.21120
_cell_length_c     5.21120
_cell_angle_alpha  62.44566
_cell_angle_beta   67.42124
_cell_angle_gamma  67.42124
_cell_volume       86.08933
_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 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.79903 0.70097 0.70097 1.00000
  Hf3 Hf 0.20097 0.29903 0.29903 1.00000
  Co1 Co 0.50000 0.27816 0.72184 1.00000
  Co2 Co 0.50000 0.72184 0.27816 1.00000
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