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Zr6HN3

Alexandria ALEX

Alex-ID: agm006017795 · Space group: R3 (#146)

Basic Information

Formula
Zr6HN3
Alex-ID
agm006017795
Elements
3
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
147.85
ų
Cell a
5.6794
Å
Cell b
5.6794
Å
Cell c
6.2261
Å
α angle
62.86
°
β angle
62.86
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6HN3
Zr
6.00 · 60.0%
H
1.00 · 10.0%
N
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0672
eV/atom
Formation energy
-1.2429
eV/atom
Corrected total energy
-90.8154
eV
Raw total energy
-90.8154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0649
eV
DOS at Fermi level
6.2978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_57_spg146

Decomposition

Zr2HN Zr2N

Computed at

2023-07-10 12:38:43.484262

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: agm006017795).

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 agm006017795
data_agm006017795
_cell_length_a     5.67942
_cell_length_b     5.67942
_cell_length_c     6.22611
_cell_angle_alpha  62.86445
_cell_angle_beta   62.86446
_cell_angle_gamma  59.99999
_cell_volume       147.84797
_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
  Zr1 Zr 0.92194 0.56402 0.24974 1.00000
  Zr2 Zr 0.26429 0.92194 0.24974 1.00000
  Zr3 Zr 0.56402 0.26429 0.24974 1.00000
  Zr4 Zr 0.08280 0.41415 0.75499 1.00000
  Zr5 Zr 0.74807 0.08280 0.75499 1.00000
  Zr6 Zr 0.41415 0.74807 0.75499 1.00000
  H1 H 0.83889 0.83889 0.48334 1.00000
  N1 N 0.33826 0.33826 0.98522 1.00000
  N2 N 0.66674 0.66674 0.99977 1.00000
  N3 N 0.16084 0.16084 0.51748 1.00000
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