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MgAg(H2Au)2

Alexandria ALEX

Alex-ID: agm007018093 · Space group: C2/m (#12)

Basic Information

Formula
MgAg(H2Au)2
Alex-ID
agm007018093
Elements
4
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
97.27
ų
Cell a
3.6380
Å
Cell b
3.6761
Å
Cell c
7.5917
Å
α angle
78.48
°
β angle
78.51
°
γ angle
84.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAg(H2Au)2
H
4.00 · 50.0%
Mg
1.00 · 12.5%
Au
2.00 · 25.0%
Ag
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2562
eV/atom
Formation energy
0.0677
eV/atom
Corrected total energy
-23.4182
eV
Raw total energy
-23.4182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9173
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_1080_spg2

Decomposition

MgH6 MgAu3 Ag H6Au

Computed at

2024-01-03 01:53:06.307176

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: agm007018093).

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 agm007018093
data_agm007018093
_cell_length_a     3.63801
_cell_length_b     3.67609
_cell_length_c     7.59174
_cell_angle_alpha  78.48218
_cell_angle_beta   78.50888
_cell_angle_gamma  84.03404
_cell_volume       97.27283
_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
  H1 H 0.09261 0.56819 0.36197 1.00000
  H2 H 0.43034 0.91061 0.64062 1.00000
  H3 H 0.56964 0.08940 0.35940 1.00000
  H4 H 0.90738 0.43183 0.63801 1.00000
  Mg1 Mg 1.00000 0.00000 0.50000 1.00000
  Au1 Au 0.42377 0.42468 0.18801 1.00000
  Au2 Au 0.57625 0.57531 0.81199 1.00000
  Ag1 Ag 0.00001 0.99999 1.00000 1.00000
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