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Mg2ZnH6Au

Alexandria ALEX

Alex-ID: agm007407588 · Space group: P1 (#1)

Basic Information

Formula
Mg2ZnH6Au
Alex-ID
agm007407588
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
115.82
ų
Cell a
4.8789
Å
Cell b
4.6885
Å
Cell c
6.7954
Å
α angle
115.76
°
β angle
65.77
°
γ angle
121.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2ZnH6Au
Mg
2.00 · 20.0%
Zn
1.00 · 10.0%
H
6.00 · 60.0%
Au
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1876
eV/atom
Formation energy
-0.0537
eV/atom
Corrected total energy
-27.7198
eV
Raw total energy
-27.7198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2049
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_227_spg1

Decomposition

MgH2 Zn3Au MgH6 MgAu

Computed at

2025-05-27 03:14:30

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: agm007407588).

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 agm007407588
data_agm007407588
_cell_length_a     4.87893
_cell_length_b     4.68849
_cell_length_c     6.79540
_cell_angle_alpha  115.76059
_cell_angle_beta   65.77324
_cell_angle_gamma  121.58931
_cell_volume       115.82080
_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 0.27287 0.56483 0.87173 1.00000
  Mg2 Mg 0.10460 0.79714 0.42135 1.00000
  Zn1 Zn 0.84338 0.03283 0.18651 1.00000
  H1 H 0.96196 0.13897 0.69481 1.00000
  H2 H 0.74628 0.55069 0.69391 1.00000
  H3 H 0.15653 0.95171 0.13035 1.00000
  H4 H 0.36537 0.69359 0.58621 1.00000
  H5 H 0.94673 0.40425 0.15181 1.00000
  H6 H 0.49046 0.74349 0.12598 1.00000
  Au1 Au 0.61577 0.12044 0.63630 1.00000
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