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MgZnH5

Alexandria ALEX

Alex-ID: agm007355205 · Space group: C2/c (#15)

Basic Information

Formula
MgZnH5
Alex-ID
agm007355205
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
124.52
ų
Cell a
4.8621
Å
Cell b
4.8621
Å
Cell c
7.3392
Å
α angle
66.83
°
β angle
66.83
°
γ angle
53.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZnH5
Mg
2.00 · 14.3%
Zn
2.00 · 14.3%
H
10.00 · 71.4%

Energy & Stability

Energy above hull
0.3389
eV/atom
Formation energy
0.1834
eV/atom
Corrected total energy
-35.5755
eV
Raw total energy
-35.5755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0581
eV
DOS at Fermi level
1.0479
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_333_spg15

Decomposition

MgH6 Zn MgH2

Computed at

2024-02-08 20:41:59

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: agm007355205).

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 agm007355205
data_agm007355205
_cell_length_a     4.86209
_cell_length_b     4.86209
_cell_length_c     7.33920
_cell_angle_alpha  66.83392
_cell_angle_beta   66.83392
_cell_angle_gamma  53.04402
_cell_volume       124.52244
_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 0.45216 0.54784 0.25000 1.00000
  Mg2 Mg 0.54784 0.45216 0.75000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  H1 H 0.58125 0.11102 0.02831 1.00000
  H2 H 0.57466 0.13922 0.61914 1.00000
  H3 H 0.11102 0.58125 0.52831 1.00000
  H4 H 0.87312 0.12688 0.25000 1.00000
  H5 H 0.86078 0.42534 0.88086 1.00000
  H6 H 0.13922 0.57466 0.11914 1.00000
  H7 H 0.12688 0.87312 0.75000 1.00000
  H8 H 0.88898 0.41875 0.47169 1.00000
  H9 H 0.42534 0.86078 0.38086 1.00000
  H10 H 0.41875 0.88898 0.97169 1.00000
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