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MgH2Au

Alexandria ALEX

Alex-ID: agm007400929 · Space group: Pnma (#62)

Basic Information

Formula
MgH2Au
Alex-ID
agm007400929
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
179.68
ų
Cell a
4.5536
Å
Cell b
5.7988
Å
Cell c
6.8046
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgH2Au
Mg
4.00 · 25.0%
H
8.00 · 50.0%
Au
4.00 · 25.0%

Energy & Stability

Energy above hull
0.2568
eV/atom
Formation energy
-0.0614
eV/atom
Corrected total energy
-46.3882
eV
Raw total energy
-46.3882
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0549
eV
DOS at Fermi level
1.8842
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_50_spg62

Decomposition

MgH6 Mg2Au3

Computed at

2024-02-09 08:10:43

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: agm007400929).

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 agm007400929
data_agm007400929
_cell_length_a     4.55361
_cell_length_b     5.79881
_cell_length_c     6.80457
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       179.67837
_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 0.75000 0.34685 0.32916 1.00000
  Mg2 Mg 0.25000 0.84685 0.17084 1.00000
  Mg3 Mg 0.25000 0.65315 0.67084 1.00000
  Mg4 Mg 0.75000 0.15315 0.82916 1.00000
  H1 H 0.98149 0.35410 0.61213 1.00000
  H2 H 0.01851 0.85410 0.88787 1.00000
  H3 H 0.01851 0.64590 0.38787 1.00000
  H4 H 0.98149 0.14590 0.11213 1.00000
  H5 H 0.48149 0.64590 0.38787 1.00000
  H6 H 0.48149 0.85410 0.88787 1.00000
  H7 H 0.51851 0.35410 0.61213 1.00000
  H8 H 0.51851 0.14590 0.11213 1.00000
  Au1 Au 0.25000 0.14030 0.55850 1.00000
  Au2 Au 0.75000 0.85970 0.44150 1.00000
  Au3 Au 0.75000 0.64030 0.94150 1.00000
  Au4 Au 0.25000 0.35970 0.05850 1.00000
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