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Mg(H2Au)3

Alexandria ALEX

Alex-ID: agm007331683 · Space group: P-1 (#2)

Basic Information

Formula
Mg(H2Au)3
Alex-ID
agm007331683
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
264.28
ų
Cell a
6.9602
Å
Cell b
5.4507
Å
Cell c
7.3661
Å
α angle
84.62
°
β angle
103.12
°
γ angle
103.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(H2Au)3
Mg
2.00 · 10.0%
H
12.00 · 60.0%
Au
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1541
eV/atom
Formation energy
-0.0147
eV/atom
Corrected total energy
-62.0245
eV
Raw total energy
-62.0245
eV

Electronic Structure

Indirect band gap
0.4617
eV
Direct band gap
0.9139
eV
DOS at Fermi level
0.0072
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_2414_spg2

Decomposition

MgH6 H6Au MgAu3

Computed at

2024-02-08 06:56:12

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: agm007331683).

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 agm007331683
data_agm007331683
_cell_length_a     6.96018
_cell_length_b     5.45068
_cell_length_c     7.36608
_cell_angle_alpha  84.61941
_cell_angle_beta   103.12434
_cell_angle_gamma  103.59656
_cell_volume       264.28486
_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 0.55191 0.34112 0.19908 1.00000
  Mg2 Mg 0.44809 0.65888 0.80092 1.00000
  H1 H 0.85791 0.29707 0.67319 1.00000
  H2 H 0.14209 0.70293 0.32681 1.00000
  H3 H 0.90162 0.21572 0.00925 1.00000
  H4 H 0.09838 0.78428 0.99075 1.00000
  H5 H 0.85901 0.93205 0.32090 1.00000
  H6 H 0.14099 0.06795 0.67910 1.00000
  H7 H 0.65365 0.80113 0.63771 1.00000
  H8 H 0.34635 0.19887 0.36229 1.00000
  H9 H 0.69361 0.62272 0.05821 1.00000
  H10 H 0.30639 0.37728 0.94179 1.00000
  H11 H 0.01144 0.27171 0.00639 1.00000
  H12 H 0.98856 0.72829 0.99361 1.00000
  Au1 Au 0.83032 0.13817 0.47316 1.00000
  Au2 Au 0.16968 0.86183 0.52684 1.00000
  Au3 Au 0.72840 0.54055 0.61847 1.00000
  Au4 Au 0.27160 0.45945 0.38153 1.00000
  Au5 Au 0.64137 0.89573 0.12714 1.00000
  Au6 Au 0.35863 0.10427 0.87286 1.00000
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