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Hf7(ZnAu)2

Alexandria ALEX

Alex-ID: agm003324344 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Hf7(ZnAu)2
Alex-ID
agm003324344
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
240.51
ų
Cell a
6.0245
Å
Cell b
7.1438
Å
Cell c
6.0245
Å
α angle
89.99
°
β angle
111.93
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf7(ZnAu)2
Hf
7.00 · 63.6%
Zn
2.00 · 18.2%
Au
2.00 · 18.2%

Energy & Stability

Energy above hull
0.5136
eV/atom
Formation energy
0.1882
eV/atom
Corrected total energy
-76.7155
eV
Raw total energy
-76.7155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
14.3237
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C7_243_spg65

Decomposition

Hf4ZnAu Hf2Au HfZn2

Computed at

2022-01-26 19:16:13.377089

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: agm003324344).

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 agm003324344
data_agm003324344
_cell_length_a     6.02452
_cell_length_b     7.14377
_cell_length_c     6.02452
_cell_angle_alpha  89.99267
_cell_angle_beta   111.93486
_cell_angle_gamma  90.00733
_cell_volume       240.51288
_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 0.00003 0.28390 0.50008 1.00000
  Hf2 Hf 0.50008 0.71610 0.00003 1.00000
  Hf3 Hf 0.99997 0.71610 0.49992 1.00000
  Hf4 Hf 0.49992 0.28390 0.99997 1.00000
  Hf5 Hf 0.00000 0.00000 0.00000 1.00000
  Hf6 Hf 0.50000 0.75130 0.50000 1.00000
  Hf7 Hf 0.50000 0.24870 0.50000 1.00000
  Zn1 Zn 0.71045 0.00003 0.28955 1.00000
  Zn2 Zn 0.28955 0.99997 0.71045 1.00000
  Au1 Au 0.80376 0.50000 0.80376 1.00000
  Au2 Au 0.19624 0.50000 0.19624 1.00000
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