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HfZrCu5

Alexandria ALEX

Alex-ID: agm005772886 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
HfZrCu5
Alex-ID
agm005772886
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
209.24
ų
Cell a
4.7736
Å
Cell b
4.7736
Å
Cell c
10.1925
Å
α angle
103.46
°
β angle
103.46
°
γ angle
103.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfZrCu5
Hf
2.00 · 14.3%
Zr
2.00 · 14.3%
Cu
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1022
eV/atom
Formation energy
-0.0246
eV/atom
Corrected total energy
-78.9470
eV
Raw total energy
-78.9470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
8.2294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_386_spg15

Decomposition

Zr3Cu8 Hf7Cu10 Zr14Cu51

Computed at

2023-07-14 02:05:46.446970

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: agm005772886).

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 agm005772886
data_agm005772886
_cell_length_a     4.77356
_cell_length_b     4.77356
_cell_length_c     10.19255
_cell_angle_alpha  103.45786
_cell_angle_beta   103.45785
_cell_angle_gamma  103.52935
_cell_volume       209.23691
_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 0.00000 0.00000 0.50000 1.00000
  Zr1 Zr 0.55046 0.44954 0.25000 1.00000
  Zr2 Zr 0.44954 0.55046 0.75000 1.00000
  Cu1 Cu 0.01770 0.58163 0.14428 1.00000
  Cu2 Cu 0.76111 0.46522 0.54792 1.00000
  Cu3 Cu 0.58163 0.01770 0.64428 1.00000
  Cu4 Cu 0.91137 0.08863 0.25000 1.00000
  Cu5 Cu 0.53478 0.23889 0.95208 1.00000
  Cu6 Cu 0.46522 0.76111 0.04792 1.00000
  Cu7 Cu 0.08863 0.91137 0.75000 1.00000
  Cu8 Cu 0.41837 0.98230 0.35572 1.00000
  Cu9 Cu 0.23889 0.53478 0.45208 1.00000
  Cu10 Cu 0.98230 0.41837 0.85572 1.00000
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