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CaZn(CuH2)4

Alexandria ALEX

Alex-ID: agm007014335 · Space group: Cm (#8)

Basic Information

Formula
CaZn(CuH2)4
Alex-ID
agm007014335
Elements
4
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
129.43
ų
Cell a
4.9660
Å
Cell b
5.0974
Å
Cell c
6.8511
Å
α angle
68.23
°
β angle
61.81
°
γ angle
59.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaZn(CuH2)4
Ca
1.00 · 7.1%
Zn
1.00 · 7.1%
Cu
4.00 · 28.6%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1338
eV/atom
Formation energy
-0.0513
eV/atom
Corrected total energy
-46.5560
eV
Raw total energy
-46.5560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3185
eV
DOS at Fermi level
0.6149
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_126_spg8

Decomposition

Zn8Cu5 CaH10 CaH2 Cu

Computed at

2025-05-27 21:50:36

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: agm007014335).

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 agm007014335
data_agm007014335
_cell_length_a     4.96600
_cell_length_b     5.09739
_cell_length_c     6.85109
_cell_angle_alpha  68.22764
_cell_angle_beta   61.81360
_cell_angle_gamma  59.24513
_cell_volume       129.43205
_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
  Ca1 Ca 0.27487 0.37765 0.97052 1.00000
  Zn1 Zn 0.81224 0.95607 0.27505 1.00000
  Cu1 Cu 0.45162 0.68172 0.18443 1.00000
  Cu2 Cu 0.48913 0.90554 0.70057 1.00000
  Cu3 Cu 0.05850 0.95226 0.54620 1.00000
  Cu4 Cu 0.05772 0.44354 0.54635 1.00000
  H1 H 0.87213 0.20339 0.72161 1.00000
  H2 H 0.40433 0.27009 0.62583 1.00000
  H3 H 0.40688 0.70059 0.62293 1.00000
  H4 H 0.07876 0.27800 0.36636 1.00000
  H5 H 0.28143 0.86840 0.98233 1.00000
  H6 H 0.71873 0.83088 0.11871 1.00000
  H7 H 0.71674 0.33104 0.11854 1.00000
  H8 H 0.87692 0.70084 0.72058 1.00000
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