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Mg3ZnH6

Alexandria ALEX

Alex-ID: agm006540338 · Space group: R-3 (#148)

Basic Information

Formula
Mg3ZnH6
Alex-ID
agm006540338
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
169.50
ų
Cell a
7.8370
Å
Cell b
7.8370
Å
Cell c
7.8370
Å
α angle
38.75
°
β angle
38.75
°
γ angle
38.75
°

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
0.1629
eV/atom
Formation energy
-0.0874
eV/atom
Corrected total energy
-26.3745
eV
Raw total energy
-26.3745
eV

Electronic Structure

Indirect band gap
3.0081
eV
Direct band gap
3.1523
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_2255_spg2

Decomposition

Zn MgH2

Computed at

2024-08-14 04:40:10.463214

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: agm006540338).

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 agm006540338
data_agm006540338
_cell_length_a     7.83699
_cell_length_b     7.83699
_cell_length_c     7.83699
_cell_angle_alpha  38.74888
_cell_angle_beta   38.74888
_cell_angle_gamma  38.74888
_cell_volume       169.50304
_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 0.35019 0.35019 0.35019 1.00000
  Mg2 Mg 0.68492 0.68492 0.68492 1.00000
  Mg3 Mg 0.01398 0.01398 0.01398 1.00000
  Zn1 Zn 0.84964 0.84964 0.84964 1.00000
  H1 H 0.97196 0.63659 0.31107 1.00000
  H2 H 0.38832 0.72834 0.06185 1.00000
  H3 H 0.72834 0.06185 0.38832 1.00000
  H4 H 0.31107 0.97196 0.63659 1.00000
  H5 H 0.63659 0.31107 0.97196 1.00000
  H6 H 0.06185 0.38832 0.72834 1.00000
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