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Mg2H5Au2

Alexandria ALEX

Alex-ID: agm007183170 · Space group: P-1 (#2)

Basic Information

Formula
Mg2H5Au2
Alex-ID
agm007183170
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
109.38
ų
Cell a
3.4166
Å
Cell b
4.7272
Å
Cell c
6.9962
Å
α angle
90.53
°
β angle
104.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2H5Au2
Mg
2.00 · 22.2%
H
5.00 · 55.6%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1789
eV/atom
Formation energy
-0.1075
eV/atom
Corrected total energy
-26.9100
eV
Raw total energy
-26.9100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3034
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_838_spg12

Decomposition

MgH6 Mg2Au3 MgAu3

Computed at

2025-04-28 16:58:27

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: agm007183170).

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 agm007183170
data_agm007183170
_cell_length_a     3.41665
_cell_length_b     4.72719
_cell_length_c     6.99624
_cell_angle_alpha  90.53332
_cell_angle_beta   104.52049
_cell_angle_gamma  90.00141
_cell_volume       109.38287
_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 0.87569 0.89195 0.74337 1.00000
  Mg2 Mg 0.12431 0.10805 0.25663 1.00000
  H1 H 0.70754 0.92341 0.41765 1.00000
  H2 H 0.29246 0.07659 0.58235 1.00000
  H3 H 0.42386 0.67538 0.83685 1.00000
  H4 H 0.57614 0.32462 0.16315 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.65606 0.60133 0.31751 1.00000
  Au2 Au 0.34394 0.39867 0.68249 1.00000
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