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Hf6ZrCo2

Alexandria ALEX

Alex-ID: agm005706592 · Space group: Immm (#71)

Basic Information

Formula
Hf6ZrCo2
Alex-ID
agm005706592
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
354.92
ų
Cell a
7.7564
Å
Cell b
7.7564
Å
Cell c
7.7564
Å
α angle
105.32
°
β angle
116.63
°
γ angle
106.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6ZrCo2
Hf
12.00 · 66.7%
Zr
2.00 · 11.1%
Co
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0817
eV/atom
Formation energy
-0.1297
eV/atom
Corrected total energy
-167.3676
eV
Raw total energy
-167.3675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
22.2581
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

HfZr2 Hf2Co Hf

Computed at

2023-07-06 21:47:14.408171

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: agm005706592).

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 agm005706592
data_agm005706592
_cell_length_a     7.75640
_cell_length_b     7.75640
_cell_length_c     7.75640
_cell_angle_alpha  105.32202
_cell_angle_beta   116.62641
_cell_angle_gamma  106.71344
_cell_volume       354.92063
_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 0.49830 0.79954 0.69876 1.00000
  Hf2 Hf 0.50170 0.20046 0.30124 1.00000
  Hf3 Hf 0.10078 0.79954 0.30124 1.00000
  Hf4 Hf 0.89922 0.20046 0.69876 1.00000
  Hf5 Hf 0.78349 0.01237 0.22888 1.00000
  Hf6 Hf 0.21651 0.98763 0.77112 1.00000
  Hf7 Hf 0.21651 0.44539 0.22888 1.00000
  Hf8 Hf 0.78349 0.55461 0.77112 1.00000
  Hf9 Hf 0.70379 0.31157 0.01536 1.00000
  Hf10 Hf 0.29621 0.68843 0.98464 1.00000
  Hf11 Hf 0.29621 0.31157 0.60778 1.00000
  Hf12 Hf 0.70379 0.68843 0.39222 1.00000
  Zr1 Zr 0.00000 0.50000 0.50000 1.00000
  Zr2 Zr 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.12430 0.62430 1.00000
  Co2 Co 0.50000 0.87570 0.37570 1.00000
  Co3 Co 0.64447 0.64447 1.00000 1.00000
  Co4 Co 0.35553 0.35553 0.00000 1.00000
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