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HfCoCu

Alexandria ALEX

Alex-ID: agm005698726 · Space group: Cmcm (#63)

Basic Information

Formula
HfCoCu
Alex-ID
agm005698726
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
87.01
ų
Cell a
3.9732
Å
Cell b
4.8412
Å
Cell c
4.9604
Å
α angle
90.00
°
β angle
90.00
°
γ angle
114.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfCoCu
Hf
2.00 · 33.3%
Co
2.00 · 33.3%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-0.2696
eV/atom
Corrected total energy
-44.0920
eV
Raw total energy
-44.0920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
3.2891
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8_spg63

Decomposition

HfCo Cu

Computed at

2023-06-17 05:15:42.295982

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: agm005698726).

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 agm005698726
data_agm005698726
_cell_length_a     3.97318
_cell_length_b     4.84119
_cell_length_c     4.96045
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  114.22695
_cell_volume       87.01040
_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 0.20491 0.40982 0.75000 1.00000
  Hf2 Hf 0.79509 0.59018 0.25000 1.00000
  Co1 Co 0.09857 0.19714 0.25000 1.00000
  Co2 Co 0.90143 0.80286 0.75000 1.00000
  Cu1 Cu 0.50000 0.00000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
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