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Zr3(H3N)2

Alexandria ALEX

Alex-ID: agm070973345 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula
Zr3(H3N)2
Alex-ID
agm070973345
Elements
3
Sites
22
Space group
Im-3m (#229)
Crystal system
cubic
Volume
191.60
ų
Cell a
6.2903
Å
Cell b
6.2903
Å
Cell c
6.2903
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3(H3N)2
Zr
6.00 · 27.3%
H
12.00 · 54.5%
N
4.00 · 18.2%

Energy & Stability

Energy above hull
0.9481
eV/atom
Formation energy
0.0449
eV/atom
Corrected total energy
-120.9869
eV
Raw total energy
-120.9869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1051
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C6_6_spg229

Decomposition

H9N Zr2H2N ZrN

Computed at

2024-08-07 22:03:11.620331

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: agm070973345).

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 agm070973345
data_agm070973345
_cell_length_a     6.29028
_cell_length_b     6.29028
_cell_length_c     6.29028
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       191.59629
_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 0.31105 0.31105 0.00000 1.00000
  Zr2 Zr 0.68895 0.68895 0.00000 1.00000
  Zr3 Zr 0.00000 0.31105 0.31105 1.00000
  Zr4 Zr 0.00000 0.68895 0.68895 1.00000
  Zr5 Zr 0.31105 0.00000 0.31105 1.00000
  Zr6 Zr 0.68895 0.00000 0.68895 1.00000
  H1 H 0.36605 0.36605 0.73211 1.00000
  H2 H 0.36605 0.63395 0.00000 1.00000
  H3 H 0.63395 0.36605 0.00000 1.00000
  H4 H 0.63395 0.63395 0.26789 1.00000
  H5 H 0.73211 0.36605 0.36605 1.00000
  H6 H 0.00000 0.36605 0.63395 1.00000
  H7 H 0.00000 0.63395 0.36605 1.00000
  H8 H 0.26789 0.63395 0.63395 1.00000
  H9 H 0.36605 0.73211 0.36605 1.00000
  H10 H 0.63395 0.00000 0.36605 1.00000
  H11 H 0.36605 0.00000 0.63395 1.00000
  H12 H 0.63395 0.26789 0.63395 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
  N2 N 0.00000 0.50000 0.00000 1.00000
  N3 N 0.50000 0.00000 0.00000 1.00000
  N4 N 0.00000 0.00000 0.50000 1.00000
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