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ZnCuH3

Alexandria ALEX

Alex-ID: agm007406708 · Space group: Cm (#8)

Basic Information

Formula
ZnCuH3
Alex-ID
agm007406708
Elements
3
Sites
5
Space group
Cm (#8)
Crystal system
monoclinic
Volume
49.15
ų
Cell a
6.4626
Å
Cell b
6.4626
Å
Cell c
2.8667
Å
α angle
74.86
°
β angle
74.86
°
γ angle
25.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCuH3
Zn
1.00 · 20.0%
Cu
1.00 · 20.0%
H
3.00 · 60.0%

Energy & Stability

Energy above hull
0.2113
eV/atom
Formation energy
0.1726
eV/atom
Corrected total energy
-14.2942
eV
Raw total energy
-14.2942
eV

Electronic Structure

Indirect band gap
0.3643
eV
Direct band gap
0.9174
eV
DOS at Fermi level
0.0861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_362_spg8

Decomposition

CuH4 Zn8Cu5 ZnH2

Computed at

2024-10-15 10:07:13.297951

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: agm007406708).

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 agm007406708
data_agm007406708
_cell_length_a     6.46255
_cell_length_b     6.46255
_cell_length_c     2.86667
_cell_angle_alpha  74.86241
_cell_angle_beta   74.86241
_cell_angle_gamma  25.21512
_cell_volume       49.14520
_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 0.30852 0.30852 0.50095 1.00000
  Cu1 Cu 0.00586 0.00586 0.06959 1.00000
  H1 H 0.56127 0.56127 0.82294 1.00000
  H2 H 0.23446 0.23446 0.09665 1.00000
  H3 H 0.88811 0.88811 0.51237 1.00000
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