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Zn(CuH2)4

Alexandria ALEX

Alex-ID: agm007337828 · Space group: C2/m (#12)

Basic Information

Formula
Zn(CuH2)4
Alex-ID
agm007337828
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.62
ų
Cell a
5.1537
Å
Cell b
5.1537
Å
Cell c
6.2627
Å
α angle
63.74
°
β angle
63.74
°
γ angle
55.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(CuH2)4
Zn
1.00 · 7.7%
Cu
4.00 · 30.8%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2057
eV/atom
Formation energy
0.1778
eV/atom
Corrected total energy
-41.5244
eV
Raw total energy
-41.5244
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0474
eV
DOS at Fermi level
2.1635
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_133_spg2

Decomposition

CuH4 Zn8Cu5 Cu

Computed at

2024-08-08 00:06:05.757717

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: agm007337828).

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 agm007337828
data_agm007337828
_cell_length_a     5.15373
_cell_length_b     5.15373
_cell_length_c     6.26270
_cell_angle_alpha  63.74137
_cell_angle_beta   63.74137
_cell_angle_gamma  55.41156
_cell_volume       118.61791
_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 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.25224 0.74776 0.00000 1.00000
  Cu2 Cu 0.74776 0.25224 0.00000 1.00000
  Cu3 Cu 0.20611 0.20611 0.56380 1.00000
  Cu4 Cu 0.79389 0.79389 0.43620 1.00000
  H1 H 0.42564 0.93355 0.38769 1.00000
  H2 H 0.93355 0.42564 0.38769 1.00000
  H3 H 0.43130 0.43130 0.88307 1.00000
  H4 H 0.99382 0.99382 0.81592 1.00000
  H5 H 0.00618 0.00618 0.18408 1.00000
  H6 H 0.56870 0.56870 0.11693 1.00000
  H7 H 0.06645 0.57436 0.61231 1.00000
  H8 H 0.57436 0.06645 0.61231 1.00000
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