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HfZr4N5

Alexandria ALEX

Alex-ID: agm003661076 · Space group: I4/m (#87)

Basic Information

Formula
HfZr4N5
Alex-ID
agm003661076
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
121.82
ų
Cell a
4.6123
Å
Cell b
5.6330
Å
Cell c
5.6330
Å
α angle
80.35
°
β angle
65.83
°
γ angle
65.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfZr4N5
Hf
1.00 · 10.0%
Zr
4.00 · 40.0%
N
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
-1.8879
eV/atom
Corrected total energy
-102.7879
eV
Raw total energy
-102.7879
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9295
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_3_spg79

Decomposition

HfZrN2 ZrN

Computed at

2022-04-07 15:21:41.412073

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: agm003661076).

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 agm003661076
data_agm003661076
_cell_length_a     4.61228
_cell_length_b     5.63298
_cell_length_c     5.63298
_cell_angle_alpha  80.35123
_cell_angle_beta   65.83288
_cell_angle_gamma  65.83288
_cell_volume       121.82042
_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 0.00100 0.00000 0.00000 1.00000
  Zr1 Zr 0.40271 0.39907 0.79759 1.00000
  Zr2 Zr 0.80178 0.79759 0.60093 1.00000
  Zr3 Zr 0.20030 0.20241 0.39907 1.00000
  Zr4 Zr 0.59937 0.60093 0.20241 1.00000
  N1 N 0.90266 0.39134 0.80543 1.00000
  N2 N 0.29400 0.80543 0.60866 1.00000
  N3 N 0.70808 0.19457 0.39134 1.00000
  N4 N 0.09943 0.60866 0.19457 1.00000
  N5 N 0.50098 1.00000 1.00000 1.00000
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