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ZnH7Cl2

Alexandria ALEX

Alex-ID: agm006201983 · Space group: P1 (#1)

Basic Information

Formula
ZnH7Cl2
Alex-ID
agm006201983
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
151.27
ų
Cell a
9.1758
Å
Cell b
6.6926
Å
Cell c
6.0052
Å
α angle
127.03
°
β angle
32.32
°
γ angle
113.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnH7Cl2
H
7.00 · 70.0%
Zn
1.00 · 10.0%
Cl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2674
eV/atom
Formation energy
-0.2218
eV/atom
Corrected total energy
-28.6822
eV
Raw total energy
-28.6822
eV

Electronic Structure

Indirect band gap
1.0594
eV
Direct band gap
1.2836
eV
DOS at Fermi level
-0.0104
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C7_1112_spg12

Decomposition

Zn(HCl)2 H2

Computed at

2024-02-06 16:14:38

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: agm006201983).

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 agm006201983
data_agm006201983
_cell_length_a     9.17576
_cell_length_b     6.69262
_cell_length_c     6.00515
_cell_angle_alpha  127.03494
_cell_angle_beta   32.31697
_cell_angle_gamma  113.03230
_cell_volume       151.26726
_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 0.13488 0.75322 0.15548 1.00000
  H2 H 0.71479 0.25657 0.01380 1.00000
  H3 H 0.04917 0.72636 0.15183 1.00000
  H4 H 0.12227 0.24993 0.11249 1.00000
  H5 H 0.58100 0.80008 0.25300 1.00000
  H6 H 0.55661 0.28034 0.22400 1.00000
  H7 H 0.10346 0.16904 0.74372 1.00000
  Zn1 Zn 0.85335 0.27421 0.31190 1.00000
  Cl1 Cl 0.63968 0.92574 0.45509 1.00000
  Cl2 Cl 0.47719 0.62190 0.04685 1.00000
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