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Zn2Cu2H7

Alexandria ALEX

Alex-ID: agm007255158 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Zn2Cu2H7
Alex-ID
agm007255158
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
104.11
ų
Cell a
4.8747
Å
Cell b
5.1550
Å
Cell c
4.7285
Å
α angle
88.43
°
β angle
69.01
°
γ angle
70.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Cu2H7
Zn
2.00 · 18.2%
Cu
2.00 · 18.2%
H
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1873
eV/atom
Formation energy
0.1506
eV/atom
Corrected total energy
-31.8982
eV
Raw total energy
-31.8982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9247
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_296_spg12

Decomposition

CuH4 Zn8Cu5 ZnH2

Computed at

2024-10-22 02:39:32.718485

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: agm007255158).

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 agm007255158
data_agm007255158
_cell_length_a     4.87471
_cell_length_b     5.15502
_cell_length_c     4.72849
_cell_angle_alpha  88.43259
_cell_angle_beta   69.00629
_cell_angle_gamma  70.65671
_cell_volume       104.10962
_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 0.22949 0.34071 0.25513 1.00000
  Zn2 Zn 0.77051 0.65929 0.74487 1.00000
  Cu1 Cu 0.24664 0.11789 0.74110 1.00000
  Cu2 Cu 0.75336 0.88211 0.25890 1.00000
  H1 H 0.46950 0.79200 0.59736 1.00000
  H2 H 0.66537 0.64914 0.11187 1.00000
  H3 H 0.53050 0.20800 0.40264 1.00000
  H4 H 0.33463 0.35086 0.88813 1.00000
  H5 H 0.04896 0.71860 0.39545 1.00000
  H6 H 0.00000 0.00000 0.00000 1.00000
  H7 H 0.95104 0.28140 0.60455 1.00000
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