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ZnH6C

Alexandria ALEX

Alex-ID: agm079796574 · Space group: Cm (#8)

Basic Information

Formula
ZnH6C
Alex-ID
agm079796574
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
154.03
ų
Cell a
5.9986
Å
Cell b
6.0096
Å
Cell c
5.9603
Å
α angle
118.93
°
β angle
120.17
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnH6C
Zn
1.00 · 12.5%
H
6.00 · 75.0%
C
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1159
eV/atom
Formation energy
-0.1345
eV/atom
Corrected total energy
-31.0168
eV
Raw total energy
-31.0168
eV

Electronic Structure

Indirect band gap
3.9885
eV
Direct band gap
3.9885
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_4_spg166

Decomposition

H4C ZnH2

Computed at

2025-06-25 19:35:58

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: agm079796574).

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 agm079796574
data_agm079796574
_cell_length_a     5.99865
_cell_length_b     6.00963
_cell_length_c     5.96026
_cell_angle_alpha  118.93163
_cell_angle_beta   120.17129
_cell_angle_gamma  89.94090
_cell_volume       154.02686
_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 0.11776 0.12253 0.25134 1.00000
  H1 H 0.45604 0.88966 0.81859 1.00000
  H2 H 0.32748 0.88547 0.69103 1.00000
  H3 H 0.68542 0.54689 0.09016 1.00000
  H4 H 0.70685 0.54850 0.40153 1.00000
  H5 H 0.68955 0.84058 0.39002 1.00000
  H6 H 0.39710 0.54586 0.10954 1.00000
  C1 C 0.61980 0.62052 0.24779 1.00000
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