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MgZn(CuH2)4

Alexandria ALEX

Alex-ID: agm007019010 · Space group: R3m (#160)

Basic Information

Formula
MgZn(CuH2)4
Alex-ID
agm007019010
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
153.65
ų
Cell a
7.3363
Å
Cell b
7.3363
Å
Cell c
7.3363
Å
α angle
41.03
°
β angle
41.03
°
γ angle
41.03
°

Composition

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

Energy & Stability

Energy above hull
0.1558
eV/atom
Formation energy
0.0589
eV/atom
Corrected total energy
-44.6055
eV
Raw total energy
-44.6055
eV

Electronic Structure

Indirect band gap
0.9130
eV
Direct band gap
1.5096
eV
DOS at Fermi level
-0.0401
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_81_spg160

Decomposition

Zn8Cu5 MgH6 Cu CuH4

Computed at

2024-08-14 09:02:36.014985

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: agm007019010).

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 agm007019010
data_agm007019010
_cell_length_a     7.33633
_cell_length_b     7.33633
_cell_length_c     7.33633
_cell_angle_alpha  41.03456
_cell_angle_beta   41.03456
_cell_angle_gamma  41.03456
_cell_volume       153.65096
_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
  Mg1 Mg 0.32607 0.32607 0.32607 1.00000
  Zn1 Zn 0.05978 0.05978 0.05978 1.00000
  Cu1 Cu 0.57543 0.57543 0.57543 1.00000
  Cu2 Cu 0.04008 0.54093 0.04008 1.00000
  Cu3 Cu 0.04008 0.04008 0.54093 1.00000
  Cu4 Cu 0.54093 0.04008 0.04008 1.00000
  H1 H 0.22990 0.69855 0.22990 1.00000
  H2 H 0.22990 0.22990 0.69855 1.00000
  H3 H 0.69855 0.22990 0.22990 1.00000
  H4 H 0.16280 0.16280 0.16280 1.00000
  H5 H 0.77087 0.23049 0.77087 1.00000
  H6 H 0.77087 0.77087 0.23049 1.00000
  H7 H 0.23049 0.77087 0.77087 1.00000
  H8 H 0.82424 0.82424 0.82424 1.00000
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