ZnH6C(NCl)3

Alexandria ALEX

Alex-ID: agm006325289 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

ZnH6C(NCl)3

Alex-ID

agm006325289

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

391.88

Å³

Cell a

8.7685

Cell b

8.7685

Cell c

6.9453

α angle

82.91

β angle

97.09

γ angle

50.10

Composition

Element Composition (atomic fraction)

Composition Info

Formula

ZnH6C(NCl)3

2.00 · 7.1%

12.00 · 42.9%

2.00 · 7.1%

6.00 · 21.4%

Energy & Stability

Energy above hull

0.0169

eV/atom

Formation energy

-0.8488

eV/atom

Corrected total energy

-138.8842

Raw total energy

-138.8842

Electronic Structure

Indirect band gap

4.4673

Direct band gap

4.4673

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC3D3E6_4_spg15

Decomposition

ZnH12C2(N3Cl2)2 ZnCl2

Computed at

2025-01-22 15:16:24

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: agm006325289).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006325289
data_agm006325289
_cell_length_a     8.76850
_cell_length_b     8.76850
_cell_length_c     6.94533
_cell_angle_alpha  82.90662
_cell_angle_beta   97.09338
_cell_angle_gamma  50.10346
_cell_volume       391.88018
_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 0.04227 0.04227 0.25000 1.00000
  Zn2 Zn 0.95773 0.95773 0.75000 1.00000
  H1 H 0.63966 0.54509 0.42941 1.00000
  H2 H 0.54509 0.63966 0.07059 1.00000
  H3 H 0.72368 0.65172 0.55172 1.00000
  H4 H 0.65172 0.72368 0.94828 1.00000
  H5 H 0.19956 0.17275 0.87967 1.00000
  H6 H 0.17275 0.19956 0.62033 1.00000
  H7 H 0.82725 0.80044 0.37967 1.00000
  H8 H 0.80044 0.82725 0.12033 1.00000
  H9 H 0.34828 0.27632 0.05172 1.00000
  H10 H 0.27632 0.34828 0.44828 1.00000
  H11 H 0.45491 0.36034 0.92941 1.00000
  H12 H 0.36034 0.45491 0.57059 1.00000
  C1 C 0.69734 0.69734 0.25000 1.00000
  C2 C 0.30266 0.30266 0.75000 1.00000
  N1 N 0.67971 0.63111 0.42248 1.00000
  N2 N 0.63111 0.67971 0.07752 1.00000
  N3 N 0.21849 0.21849 0.75000 1.00000
  N4 N 0.78151 0.78151 0.25000 1.00000
  N5 N 0.36889 0.32029 0.92248 1.00000
  N6 N 0.32029 0.36889 0.57752 1.00000
  Cl1 Cl 0.80677 0.24925 0.85488 1.00000
  Cl2 Cl 0.24925 0.80677 0.64512 1.00000
  Cl3 Cl 0.18499 0.18499 0.25000 1.00000
  Cl4 Cl 0.81501 0.81501 0.75000 1.00000
  Cl5 Cl 0.75075 0.19323 0.35488 1.00000
  Cl6 Cl 0.19323 0.75075 0.14512 1.00000

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