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Zr2(H3N)3

Alexandria ALEX

Alex-ID: agm006205229 · Space group: P1 (#1)

Basic Information

Formula
Zr2(H3N)3
Alex-ID
agm006205229
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
115.52
ų
Cell a
7.8911
Å
Cell b
9.8583
Å
Cell c
4.3218
Å
α angle
33.81
°
β angle
101.33
°
γ angle
125.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2(H3N)3
Zr
2.00 · 14.3%
N
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.3048
eV/atom
Formation energy
-0.4426
eV/atom
Corrected total energy
-76.3080
eV
Raw total energy
-76.3080
eV

Electronic Structure

Indirect band gap
2.5140
eV
Direct band gap
2.6473
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_723_spg1

Decomposition

H9N ZrN

Computed at

2024-02-02 04:31:34

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: agm006205229).

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 agm006205229
data_agm006205229
_cell_length_a     7.89114
_cell_length_b     9.85831
_cell_length_c     4.32182
_cell_angle_alpha  33.80921
_cell_angle_beta   101.32864
_cell_angle_gamma  125.94565
_cell_volume       115.52096
_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 0.37463 0.67303 0.80198 1.00000
  Zr2 Zr 0.82711 0.59599 0.72375 1.00000
  N1 N 0.25843 0.61733 0.37133 1.00000
  N2 N 0.18531 0.14009 0.78342 1.00000
  N3 N 0.70173 0.34241 0.66463 1.00000
  H1 H 0.53653 0.28429 0.69808 1.00000
  H2 H 0.71842 0.83200 0.84253 1.00000
  H3 H 0.13936 0.64089 0.27742 1.00000
  H4 H 0.38031 0.20162 0.17137 1.00000
  H5 H 0.68695 0.85538 0.94933 1.00000
  H6 H 0.36712 0.21927 0.30722 1.00000
  H7 H 0.11400 0.32182 0.86352 1.00000
  H8 H 0.02109 0.49033 0.02792 1.00000
  H9 H 0.68902 0.78556 0.51750 1.00000
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