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Hf2ZnN

Alexandria ALEX

Alex-ID: agm002859232 · Space group: I-42d (#122)

Basic Information

Formula
Hf2ZnN
Alex-ID
agm002859232
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
155.87
ų
Cell a
5.6659
Å
Cell b
5.6659
Å
Cell c
6.2949
Å
α angle
63.25
°
β angle
63.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2ZnN
Zn
2.00 · 25.0%
Hf
4.00 · 50.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6162
eV/atom
Formation energy
-0.5125
eV/atom
Corrected total energy
-62.3752
eV
Raw total energy
-62.3752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0836
eV
DOS at Fermi level
1.1110
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Hf3Zn3N Hf3ZnN HfN

Computed at

2017-01-25 23:02:25

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: agm002859232).

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 agm002859232
data_agm002859232
_cell_length_a     5.66586
_cell_length_b     5.66586
_cell_length_c     6.29493
_cell_angle_alpha  63.25416
_cell_angle_beta   63.25416
_cell_angle_gamma  90.00000
_cell_volume       155.86891
_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
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.75000 0.25000 0.50000 1.00000
  Hf1 Hf 0.53422 0.12500 0.25000 1.00000
  Hf2 Hf 0.21578 0.62500 0.25000 1.00000
  Hf3 Hf 0.37500 0.46578 0.75000 1.00000
  Hf4 Hf 0.87500 0.78422 0.75000 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.25000 0.75000 0.50000 1.00000
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