Navigation

HEAS Data Platform · Materials Science Database

MgH7(RuAu)2

Alexandria ALEX

Alex-ID: agm006498705 · Space group: Imm2 (#44)

Basic Information

Formula
MgH7(RuAu)2
Alex-ID
agm006498705
Elements
4
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
119.74
ų
Cell a
7.4175
Å
Cell b
7.4175
Å
Cell c
7.4175
Å
α angle
154.60
°
β angle
136.62
°
γ angle
50.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgH7(RuAu)2
Mg
1.00 · 8.3%
H
7.00 · 58.3%
Ru
2.00 · 16.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2769
eV/atom
Formation energy
0.1053
eV/atom
Corrected total energy
-48.1159
eV
Raw total energy
-48.1159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7969
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_90_spg12

Decomposition

H6Au Mg2H6Ru Au Ru

Computed at

2024-02-29 03:54:47.090464

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: agm006498705).

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 agm006498705
data_agm006498705
_cell_length_a     7.41747
_cell_length_b     7.41747
_cell_length_c     7.41747
_cell_angle_alpha  154.60135
_cell_angle_beta   136.62093
_cell_angle_gamma  50.93726
_cell_volume       119.73734
_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 0.69404 0.50000 0.19404 1.00000
  H1 H 0.72580 0.08804 0.63776 1.00000
  H2 H 0.56656 0.75359 0.81296 1.00000
  H3 H 0.94654 0.40636 0.54018 1.00000
  H4 H 0.54972 0.91196 0.63776 1.00000
  H5 H 0.05937 0.24641 0.81296 1.00000
  H6 H 0.13382 0.59364 0.54018 1.00000
  H7 H 0.08646 0.00000 0.08646 1.00000
  Ru1 Ru 0.06151 0.12179 0.93972 1.00000
  Ru2 Ru 0.81793 0.87821 0.93972 1.00000
  Au1 Au 0.62555 0.19625 0.42930 1.00000
  Au2 Au 0.23305 0.80375 0.42930 1.00000
Get direct link