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Hf3ZrN2

Alexandria ALEX

Alex-ID: agm005698413 · Space group: P-3m1 (#164)

Basic Information

Formula
Hf3ZrN2
Alex-ID
agm005698413
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
190.62
ų
Cell a
5.2086
Å
Cell b
6.5007
Å
Cell c
6.5007
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3ZrN2
Hf
6.00 · 50.0%
Zr
2.00 · 16.7%
N
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-1.3532
eV/atom
Corrected total energy
-124.8649
eV
Raw total energy
-124.8649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
11.6583
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_1078_spg164

Decomposition

Hf5ZrN3 Zr2N

Computed at

2023-08-23 19:02:29.422918

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: agm005698413).

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 agm005698413
data_agm005698413
_cell_length_a     5.20862
_cell_length_b     6.50069
_cell_length_c     6.50069
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00006
_cell_volume       190.62164
_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 0.76029 0.16775 0.83225 1.00000
  Hf2 Hf 0.76029 0.66449 0.83225 1.00000
  Hf3 Hf 0.76029 0.16775 0.33551 1.00000
  Hf4 Hf 0.23971 0.83225 0.66449 1.00000
  Hf5 Hf 0.23971 0.83225 0.16775 1.00000
  Hf6 Hf 0.23971 0.33551 0.16775 1.00000
  Zr1 Zr 0.25993 0.33333 0.66667 1.00000
  Zr2 Zr 0.74007 0.66667 0.33333 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  N2 N 0.00000 0.50000 0.00000 1.00000
  N3 N 0.00000 0.00000 0.50000 1.00000
  N4 N 0.00000 0.50000 0.50000 1.00000
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