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MgH5Au

Alexandria ALEX

Alex-ID: agm007356993 · Space group: P-1 (#2)

Basic Information

Formula
MgH5Au
Alex-ID
agm007356993
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
143.74
ų
Cell a
4.7660
Å
Cell b
5.3528
Å
Cell c
7.5171
Å
α angle
103.06
°
β angle
90.01
°
γ angle
128.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgH5Au
Mg
2.00 · 14.3%
H
10.00 · 71.4%
Au
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2474
eV/atom
Formation energy
0.0559
eV/atom
Corrected total energy
-41.3584
eV
Raw total energy
-41.3584
eV

Electronic Structure

Indirect band gap
0.8080
eV
Direct band gap
1.7813
eV
DOS at Fermi level
-0.0103
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_370_spg15

Decomposition

MgH6 H6Au MgAu3

Computed at

2024-02-09 04:11:22

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: agm007356993).

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 agm007356993
data_agm007356993
_cell_length_a     4.76603
_cell_length_b     5.35278
_cell_length_c     7.51712
_cell_angle_alpha  103.06107
_cell_angle_beta   90.00685
_cell_angle_gamma  128.47457
_cell_volume       143.74076
_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 0.00000 1.00000
  Mg2 Mg 0.50000 0.00000 0.50000 1.00000
  H1 H 0.25414 0.34670 0.26088 1.00000
  H2 H 0.82828 0.82588 0.41040 1.00000
  H3 H 0.90200 0.27326 0.81256 1.00000
  H4 H 0.72706 0.25120 0.34651 1.00000
  H5 H 0.55148 0.22745 0.02665 1.00000
  H6 H 0.44852 0.77255 0.97335 1.00000
  H7 H 0.27294 0.74880 0.65349 1.00000
  H8 H 0.09800 0.72674 0.18744 1.00000
  H9 H 0.17172 0.17412 0.58960 1.00000
  H10 H 0.74586 0.65330 0.73912 1.00000
  Au1 Au 0.67827 0.51503 0.22604 1.00000
  Au2 Au 0.32173 0.48497 0.77396 1.00000
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