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Hf2ZrCu6

Alexandria ALEX

Alex-ID: agm005609593 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Hf2ZrCu6
Alex-ID
agm005609593
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
137.65
ų
Cell a
2.8760
Å
Cell b
7.4341
Å
Cell c
7.4341
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2ZrCu6
Hf
2.00 · 22.2%
Zr
1.00 · 11.1%
Cu
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
-0.1101
eV/atom
Corrected total energy
-54.4055
eV
Raw total energy
-54.4055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.2490
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_735_spg191

Decomposition

Zr3Cu8 Hf7Cu10 Zr14Cu51

Computed at

2023-07-06 23:40:49.021603

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: agm005609593).

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 agm005609593
data_agm005609593
_cell_length_a     2.87598
_cell_length_b     7.43413
_cell_length_c     7.43414
_cell_angle_alpha  120.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       137.65050
_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 0.33333 0.66667 1.00000
  Hf2 Hf 1.00000 0.66667 0.33333 1.00000
  Zr1 Zr 0.00000 0.00000 1.00000 1.00000
  Cu1 Cu 0.50000 0.33486 0.33486 1.00000
  Cu2 Cu 0.50000 0.66514 0.66514 1.00000
  Cu3 Cu 0.50000 0.00000 0.66514 1.00000
  Cu4 Cu 0.50000 0.66514 1.00000 1.00000
  Cu5 Cu 0.50000 0.33486 0.00000 1.00000
  Cu6 Cu 0.50000 1.00000 0.33486 1.00000
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