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HfZr5N5

Alexandria ALEX

Alex-ID: agm003674319 · Space group: C2/m (#12)

Basic Information

Formula
HfZr5N5
Alex-ID
agm003674319
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.29
ų
Cell a
4.6081
Å
Cell b
5.6515
Å
Cell c
6.4923
Å
α angle
106.97
°
β angle
90.00
°
γ angle
114.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfZr5N5
Hf
1.00 · 9.1%
Zr
5.00 · 45.5%
N
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-1.7582
eV/atom
Corrected total energy
-111.7966
eV
Raw total energy
-111.7966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0031
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

Zr6N5 HfZrN2 Zr2N

Computed at

2022-04-09 15:16:02.110681

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: agm003674319).

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 agm003674319
data_agm003674319
_cell_length_a     4.60810
_cell_length_b     5.65145
_cell_length_c     6.49229
_cell_angle_alpha  106.96516
_cell_angle_beta   90.00000
_cell_angle_gamma  114.05991
_cell_volume       146.29120
_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 0.00000 1.00000
  Zr1 Zr 0.67506 0.35012 0.33211 1.00000
  Zr2 Zr 0.67062 0.34124 0.83899 1.00000
  Zr3 Zr 0.00000 0.00000 0.50000 1.00000
  Zr4 Zr 0.32938 0.65876 0.16101 1.00000
  Zr5 Zr 0.32494 0.64988 0.66789 1.00000
  N1 N 0.83703 0.67406 0.16245 1.00000
  N2 N 0.83837 0.67673 0.67418 1.00000
  N3 N 0.50000 0.00000 0.00000 1.00000
  N4 N 0.16163 0.32327 0.32582 1.00000
  N5 N 0.16297 0.32594 0.83755 1.00000
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