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Hf5ZrN6

Alexandria ALEX

Alex-ID: agm006129385 · Space group: C2/m (#12)

Basic Information

Formula
Hf5ZrN6
Alex-ID
agm006129385
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
141.37
ų
Cell a
5.5774
Å
Cell b
5.5774
Å
Cell c
5.5720
Å
α angle
99.53
°
β angle
99.53
°
γ angle
120.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5ZrN6
Hf
5.00 · 41.7%
Zr
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0210
eV/atom
Formation energy
-1.9381
eV/atom
Corrected total energy
-129.2879
eV
Raw total energy
-129.2879
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
3.4390
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

HfZrN2 HfN

Computed at

2023-09-02 20:54:08.093503

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: agm006129385).

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 agm006129385
data_agm006129385
_cell_length_a     5.57738
_cell_length_b     5.57738
_cell_length_c     5.57200
_cell_angle_alpha  99.52782
_cell_angle_beta   99.52783
_cell_angle_gamma  120.16083
_cell_volume       141.37084
_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 0.83500 0.16500 0.50000 1.00000
  Hf2 Hf 0.66619 0.33381 0.00000 1.00000
  Hf3 Hf 0.50000 0.50000 0.50000 1.00000
  Hf4 Hf 0.33381 0.66619 1.00000 1.00000
  Hf5 Hf 0.16500 0.83500 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  N1 N 0.91509 0.57446 0.74545 1.00000
  N2 N 0.42554 0.08491 0.25455 1.00000
  N3 N 0.74393 0.74393 0.25356 1.00000
  N4 N 0.25607 0.25607 0.74644 1.00000
  N5 N 0.57446 0.91509 0.74545 1.00000
  N6 N 0.08491 0.42554 0.25455 1.00000
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