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Mg6ZnH12

Alexandria ALEX

Alex-ID: agm007349795 · Space group: R-3 (#148)

Basic Information

Formula
Mg6ZnH12
Alex-ID
agm007349795
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
196.89
ų
Cell a
6.0979
Å
Cell b
6.0979
Å
Cell c
6.0979
Å
α angle
105.31
°
β angle
105.31
°
γ angle
105.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg6ZnH12
Mg
6.00 · 31.6%
Zn
1.00 · 5.3%
H
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1258
eV/atom
Formation energy
-0.1377
eV/atom
Corrected total energy
-52.3385
eV
Raw total energy
-52.3385
eV

Electronic Structure

Indirect band gap
1.2365
eV
Direct band gap
1.6483
eV
DOS at Fermi level
-0.0005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_23_spg166

Decomposition

Zn MgH2

Computed at

2024-02-09 11:24:06

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: agm007349795).

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 agm007349795
data_agm007349795
_cell_length_a     6.09792
_cell_length_b     6.09792
_cell_length_c     6.09792
_cell_angle_alpha  105.31269
_cell_angle_beta   105.31269
_cell_angle_gamma  105.31269
_cell_volume       196.88524
_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 0.81045 0.74220 0.41082 1.00000
  Mg2 Mg 0.25780 0.58918 0.18955 1.00000
  Mg3 Mg 0.58918 0.18955 0.25780 1.00000
  Mg4 Mg 0.18955 0.25780 0.58918 1.00000
  Mg5 Mg 0.74220 0.41082 0.81045 1.00000
  Mg6 Mg 0.41082 0.81045 0.74220 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.54755 0.81847 0.49761 1.00000
  H2 H 0.81847 0.49761 0.54755 1.00000
  H3 H 0.49761 0.54755 0.81847 1.00000
  H4 H 0.45245 0.18153 0.50239 1.00000
  H5 H 0.18153 0.50239 0.45245 1.00000
  H6 H 0.50239 0.45245 0.18153 1.00000
  H7 H 0.84949 0.06503 0.37286 1.00000
  H8 H 0.62714 0.15051 0.93497 1.00000
  H9 H 0.93497 0.62714 0.15051 1.00000
  H10 H 0.15051 0.93497 0.62714 1.00000
  H11 H 0.37286 0.84949 0.06503 1.00000
  H12 H 0.06503 0.37286 0.84949 1.00000
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