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MgZn(H3Au)2

Alexandria ALEX

Alex-ID: agm007948583 · Space group: C2/m (#12)

Basic Information

Formula
MgZn(H3Au)2
Alex-ID
agm007948583
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
122.42
ų
Cell a
5.4595
Å
Cell b
5.4595
Å
Cell c
6.0174
Å
α angle
63.06
°
β angle
63.06
°
γ angle
52.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZn(H3Au)2
Mg
1.00 · 10.0%
Zn
1.00 · 10.0%
H
6.00 · 60.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2812
eV/atom
Formation energy
0.1038
eV/atom
Corrected total energy
-27.8282
eV
Raw total energy
-27.8282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1223
eV
DOS at Fermi level
0.6442
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1104_spg2

Decomposition

MgAu3 MgH6 ZnAu H6Au

Computed at

2024-02-09 03:30:30

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: agm007948583).

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 agm007948583
data_agm007948583
_cell_length_a     5.45951
_cell_length_b     5.45951
_cell_length_c     6.01739
_cell_angle_alpha  63.05711
_cell_angle_beta   63.05711
_cell_angle_gamma  52.24592
_cell_volume       122.42497
_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 0.01887 0.01887 0.48026 1.00000
  Zn1 Zn 0.01776 0.01776 0.98014 1.00000
  H1 H 0.25249 0.73272 0.78459 1.00000
  H2 H 0.78193 0.30128 0.17666 1.00000
  H3 H 0.80848 0.80848 0.28976 1.00000
  H4 H 0.30128 0.78193 0.17666 1.00000
  H5 H 0.73272 0.25249 0.78459 1.00000
  H6 H 0.22621 0.22621 0.66961 1.00000
  Au1 Au 0.66803 0.66803 0.21065 1.00000
  Au2 Au 0.36646 0.36646 0.74945 1.00000
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