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Zn2H7N

Alexandria ALEX

Alex-ID: agm006200837 · Space group: P1 (#1)

Basic Information

Formula
Zn2H7N
Alex-ID
agm006200837
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
87.77
ų
Cell a
4.1572
Å
Cell b
8.4982
Å
Cell c
7.4143
Å
α angle
20.53
°
β angle
73.35
°
γ angle
75.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2H7N
H
7.00 · 70.0%
Zn
2.00 · 20.0%
N
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1520
eV/atom
Formation energy
-0.1177
eV/atom
Corrected total energy
-34.3640
eV
Raw total energy
-34.3640
eV

Electronic Structure

Indirect band gap
0.0960
eV
Direct band gap
0.4834
eV
DOS at Fermi level
0.4824
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1060_spg8

Decomposition

H9N H3N Zn

Computed at

2023-11-25 17:01:58

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: agm006200837).

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 agm006200837
data_agm006200837
_cell_length_a     4.15723
_cell_length_b     8.49824
_cell_length_c     7.41434
_cell_angle_alpha  20.52566
_cell_angle_beta   73.35162
_cell_angle_gamma  75.86074
_cell_volume       87.76853
_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
  H1 H 0.40870 0.47709 0.65786 1.00000
  H2 H 0.19633 0.90645 0.96712 1.00000
  H3 H 0.52650 0.86519 0.52549 1.00000
  H4 H 0.54466 0.68907 0.08254 1.00000
  H5 H 0.79247 0.83181 0.21123 1.00000
  H6 H 0.09758 0.21358 0.83117 1.00000
  H7 H 0.89944 0.28076 0.58489 1.00000
  Zn1 Zn 0.77084 0.79653 0.75004 1.00000
  Zn2 Zn 0.26889 0.38193 0.98986 1.00000
  N1 N 0.99459 0.05759 0.89981 1.00000
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