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Mg3ZnH6

Alexandria ALEX

Alex-ID: agm007689352 · Space group: R-3m (#166)

Basic Information

Formula
Mg3ZnH6
Alex-ID
agm007689352
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
126.43
ų
Cell a
5.9195
Å
Cell b
5.9195
Å
Cell c
5.9195
Å
α angle
54.09
°
β angle
54.09
°
γ angle
54.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3ZnH6
Mg
3.00 · 30.0%
Zn
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1914
eV/atom
Formation energy
-0.0589
eV/atom
Corrected total energy
-26.0894
eV
Raw total energy
-26.0894
eV

Electronic Structure

Indirect band gap
1.7865
eV
Direct band gap
1.7865
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_713_spg12

Decomposition

Zn MgH2

Computed at

2024-02-09 03:47:41

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: agm007689352).

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 agm007689352
data_agm007689352
_cell_length_a     5.91952
_cell_length_b     5.91952
_cell_length_c     5.91952
_cell_angle_alpha  54.08867
_cell_angle_beta   54.08867
_cell_angle_gamma  54.08867
_cell_volume       126.42640
_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 0.31184 0.31184 0.31184 1.00000
  Mg2 Mg 0.68816 0.68816 0.68816 1.00000
  Mg3 Mg 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.89293 0.43246 0.43246 1.00000
  H2 H 0.43246 0.43246 0.89293 1.00000
  H3 H 0.56754 0.10707 0.56754 1.00000
  H4 H 0.10707 0.56754 0.56754 1.00000
  H5 H 0.56754 0.56754 0.10707 1.00000
  H6 H 0.43246 0.89293 0.43246 1.00000
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