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HfZn2

Alexandria ALEX

Alex-ID: agm005283303 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
HfZn2
Alex-ID
agm005283303
Elements
2
Sites
24
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
396.92
ų
Cell a
5.2155
Å
Cell b
5.2155
Å
Cell c
16.8494
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfZn2
Hf
8.00 · 33.3%
Zn
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0178
eV/atom
Formation energy
-0.2106
eV/atom
Corrected total energy
-105.1326
eV
Raw total energy
-105.1326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0140
eV
DOS at Fermi level
14.7455
Total magnetisation
6.2794
μB

Additional Information

Prototype ID

AB2_55_spg194

Decomposition

HfZn2

Computed at

2023-05-10 05:39:04.803396

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: agm005283303).

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 agm005283303
data_agm005283303
_cell_length_a     5.21547
_cell_length_b     5.21547
_cell_length_c     16.84940
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       396.91842
_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 0.59197 1.00000
  Hf2 Hf 0.00000 0.00000 0.40803 1.00000
  Hf3 Hf 0.00000 0.00000 0.09197 1.00000
  Hf4 Hf 0.00000 0.00000 0.90803 1.00000
  Hf5 Hf 0.66667 0.33333 0.34335 1.00000
  Hf6 Hf 0.33333 0.66667 0.65665 1.00000
  Hf7 Hf 0.33333 0.66667 0.84335 1.00000
  Hf8 Hf 0.66667 0.33333 0.15665 1.00000
  Zn1 Zn 0.66667 0.33333 0.62724 1.00000
  Zn2 Zn 0.33333 0.66667 0.37276 1.00000
  Zn3 Zn 0.33333 0.66667 0.12724 1.00000
  Zn4 Zn 0.66667 0.33333 0.87276 1.00000
  Zn5 Zn 0.50000 0.00000 0.50000 1.00000
  Zn6 Zn 0.50000 0.50000 0.50000 1.00000
  Zn7 Zn 0.00000 0.50000 0.50000 1.00000
  Zn8 Zn 0.50000 0.00000 0.00000 1.00000
  Zn9 Zn 0.50000 0.50000 0.00000 1.00000
  Zn10 Zn 0.00000 0.50000 0.00000 1.00000
  Zn11 Zn 0.83896 0.67791 0.75000 1.00000
  Zn12 Zn 0.83896 0.16104 0.75000 1.00000
  Zn13 Zn 0.32209 0.16104 0.75000 1.00000
  Zn14 Zn 0.16104 0.32209 0.25000 1.00000
  Zn15 Zn 0.16104 0.83896 0.25000 1.00000
  Zn16 Zn 0.67791 0.83896 0.25000 1.00000
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