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Mg4Zn6H19

Alexandria ALEX

Alex-ID: agm006371685 · Space group: I-43m (#217)

Alexandria Database API

Basic Information

Formula
Mg4Zn6H19
Alex-ID
agm006371685
Elements
3
Sites
29
Space group
I-43m (#217)
Crystal system
cubic
Volume
348.60
ų
Cell a
7.6792
Å
Cell b
7.6792
Å
Cell c
7.6792
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4Zn6H19
Mg
4.00 · 13.8%
Zn
6.00 · 20.7%
H
19.00 · 65.5%

Energy & Stability

Energy above hull
0.2307
eV/atom
Formation energy
0.0835
eV/atom
Corrected total energy
-73.1817
eV
Raw total energy
-73.1817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4595
Total magnetisation
0.6828
μB

Additional Information

Prototype ID

A4B6C19_8_spg197

Decomposition

MgH6 Zn MgH2

Computed at

2024-01-28 21:21:36.649337

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: agm006371685).

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 agm006371685
data_agm006371685
_cell_length_a     7.67920
_cell_length_b     7.67920
_cell_length_c     7.67920
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       348.59890
_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 0.00000 0.00000 0.23908 1.00000
  Mg2 Mg 0.00000 0.23908 0.00000 1.00000
  Mg3 Mg 0.23908 0.00000 0.00000 1.00000
  Mg4 Mg 0.76092 0.76092 0.76092 1.00000
  Zn1 Zn 0.25000 0.75000 0.50000 1.00000
  Zn2 Zn 0.75000 0.25000 0.50000 1.00000
  Zn3 Zn 0.25000 0.50000 0.75000 1.00000
  Zn4 Zn 0.75000 0.50000 0.25000 1.00000
  Zn5 Zn 0.50000 0.75000 0.25000 1.00000
  Zn6 Zn 0.50000 0.25000 0.75000 1.00000
  H1 H 0.74496 0.74496 0.00000 1.00000
  H2 H 0.25504 0.25504 0.00000 1.00000
  H3 H 0.25504 0.00000 0.25504 1.00000
  H4 H 0.74496 0.00000 0.74496 1.00000
  H5 H 0.00000 0.25504 0.25504 1.00000
  H6 H 0.00000 0.74496 0.74496 1.00000
  H7 H 0.00000 0.00000 0.00000 1.00000
  H8 H 0.29496 0.00000 0.62230 1.00000
  H9 H 0.70504 0.32735 0.70504 1.00000
  H10 H 0.62230 0.00000 0.29496 1.00000
  H11 H 0.00000 0.29496 0.62230 1.00000
  H12 H 0.37770 0.67265 0.37770 1.00000
  H13 H 0.67265 0.37770 0.37770 1.00000
  H14 H 0.00000 0.62230 0.29496 1.00000
  H15 H 0.32735 0.70504 0.70504 1.00000
  H16 H 0.70504 0.70504 0.32735 1.00000
  H17 H 0.37770 0.37770 0.67265 1.00000
  H18 H 0.29496 0.62230 0.00000 1.00000
  H19 H 0.62230 0.29496 0.00000 1.00000
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