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ZnHN

Alexandria ALEX

Alex-ID: agm005658266 · Space group: C2/m (#12)

Basic Information

Formula
ZnHN
Alex-ID
agm005658266
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
72.48
ų
Cell a
3.4097
Å
Cell b
3.4345
Å
Cell c
7.2591
Å
α angle
99.40
°
β angle
90.00
°
γ angle
119.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnHN
Zn
2.00 · 33.3%
H
2.00 · 33.3%
N
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0834
eV/atom
Formation energy
-0.2282
eV/atom
Corrected total energy
-26.3101
eV
Raw total energy
-26.3101
eV

Electronic Structure

Indirect band gap
0.2265
eV
Direct band gap
0.2401
eV
DOS at Fermi level
0.2904
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8455_spg166

Decomposition

ZnHN2 Zn(H2N)2 Zn

Computed at

2023-06-17 15:38:52.283043

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: agm005658266).

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 agm005658266
data_agm005658266
_cell_length_a     3.40966
_cell_length_b     3.43453
_cell_length_c     7.25910
_cell_angle_alpha  99.39613
_cell_angle_beta   90.00039
_cell_angle_gamma  119.76068
_cell_volume       72.47934
_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
  Zn1 Zn 0.93166 0.86332 0.71042 1.00000
  Zn2 Zn 0.06834 0.13668 0.28958 1.00000
  H1 H 0.35749 0.71499 0.11192 1.00000
  H2 H 0.64251 0.28501 0.88808 1.00000
  N1 N 0.60757 0.21514 0.74233 1.00000
  N2 N 0.39243 0.78486 0.25767 1.00000
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