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Zr4HN

Alexandria ALEX

Alex-ID: agm005757126 · Space group: C2/c (#15)

Basic Information

Formula
Zr4HN
Alex-ID
agm005757126
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
195.07
ų
Cell a
5.5976
Å
Cell b
5.6651
Å
Cell c
7.2979
Å
α angle
104.93
°
β angle
104.56
°
γ angle
109.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4HN
Zr
8.00 · 66.7%
H
2.00 · 16.7%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0776
eV/atom
Formation energy
-0.7640
eV/atom
Corrected total energy
-99.9372
eV
Raw total energy
-99.9372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
9.0485
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1119_spg15

Decomposition

Zr2HN Zr

Computed at

2023-07-10 03:34:09.281508

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: agm005757126).

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 agm005757126
data_agm005757126
_cell_length_a     5.59759
_cell_length_b     5.66511
_cell_length_c     7.29786
_cell_angle_alpha  104.92794
_cell_angle_beta   104.56058
_cell_angle_gamma  109.89869
_cell_volume       195.06961
_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 0.43805 0.68784 0.37690 1.00000
  Zr2 Zr 0.69982 0.93691 0.87528 1.00000
  Zr3 Zr 0.06115 0.81094 0.62310 1.00000
  Zr4 Zr 0.82455 0.56163 0.12472 1.00000
  Zr5 Zr 0.56195 0.31216 0.62310 1.00000
  Zr6 Zr 0.93885 0.18906 0.37690 1.00000
  Zr7 Zr 0.30018 0.06309 0.12472 1.00000
  Zr8 Zr 0.17545 0.43837 0.87528 1.00000
  H1 H 0.43999 0.18999 0.87998 1.00000
  H2 H 0.56001 0.81001 0.12002 1.00000
  N1 N 0.93720 0.68720 0.87441 1.00000
  N2 N 0.06280 0.31280 0.12559 1.00000
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