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Zn2As2H7

Alexandria ALEX

Alex-ID: agm006284476 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Zn2As2H7
Alex-ID
agm006284476
Elements
3
Sites
22
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
207.85
ų
Cell a
6.6489
Å
Cell b
6.6489
Å
Cell c
6.6489
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2As2H7
H
14.00 · 63.6%
As
4.00 · 18.2%
Zn
4.00 · 18.2%

Energy & Stability

Energy above hull
0.6513
eV/atom
Formation energy
0.5638
eV/atom
Corrected total energy
-56.6644
eV
Raw total energy
-56.6644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8087
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_1595_spg1

Decomposition

AsH9 Zn3As2 ZnH2

Computed at

2023-12-28 22:58:28

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: agm006284476).

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 agm006284476
data_agm006284476
_cell_length_a     6.64894
_cell_length_b     6.64894
_cell_length_c     6.64894
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       207.84639
_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 0.19974 0.19974 0.80026 1.00000
  H2 H 0.80026 0.19974 0.19974 1.00000
  H3 H 0.55026 0.94974 0.94974 1.00000
  H4 H 0.94974 0.94974 0.55026 1.00000
  H5 H 0.25000 0.25000 0.25000 1.00000
  H6 H 0.80026 0.19974 0.80026 1.00000
  H7 H 0.94974 0.55026 0.94974 1.00000
  H8 H 0.55026 0.94974 0.55026 1.00000
  H9 H 0.55026 0.55026 0.94974 1.00000
  H10 H 0.94974 0.55026 0.55026 1.00000
  H11 H 0.19974 0.80026 0.19974 1.00000
  H12 H 0.50000 0.50000 0.50000 1.00000
  H13 H 0.19974 0.80026 0.80026 1.00000
  H14 H 0.80026 0.80026 0.19974 1.00000
  As1 As 0.37500 0.87500 0.37500 1.00000
  As2 As 0.87500 0.37500 0.37500 1.00000
  As3 As 0.37500 0.37500 0.87500 1.00000
  As4 As 0.37500 0.37500 0.37500 1.00000
  Zn1 Zn 0.87500 0.87500 0.87500 1.00000
  Zn2 Zn 0.87500 0.87500 0.37500 1.00000
  Zn3 Zn 0.37500 0.87500 0.87500 1.00000
  Zn4 Zn 0.87500 0.37500 0.87500 1.00000
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