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Mg2H5Ru2

Alexandria ALEX

Alex-ID: agm007129246 · Space group: Cm (#8)

Basic Information

Formula
Mg2H5Ru2
Alex-ID
agm007129246
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
80.23
ų
Cell a
5.1717
Å
Cell b
5.1717
Å
Cell c
5.4460
Å
α angle
83.47
°
β angle
83.47
°
γ angle
33.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2H5Ru2
Mg
2.00 · 22.2%
H
5.00 · 55.6%
Ru
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2325
eV/atom
Formation energy
-0.1443
eV/atom
Corrected total energy
-39.2387
eV
Raw total energy
-39.2387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7163
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_533_spg12

Decomposition

Mg2H4Ru Mg2H6Ru Ru

Computed at

2024-03-05 12:24:37.254371

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: agm007129246).

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 agm007129246
data_agm007129246
_cell_length_a     5.17167
_cell_length_b     5.17167
_cell_length_c     5.44598
_cell_angle_alpha  83.46987
_cell_angle_beta   83.46987
_cell_angle_gamma  33.69292
_cell_volume       80.23063
_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 0.15321 0.15321 0.14099 1.00000
  Mg2 Mg 0.42798 0.42798 0.84273 1.00000
  H1 H 0.33919 0.33919 0.51472 1.00000
  H2 H 0.68250 0.68250 0.43595 1.00000
  H3 H 0.65083 0.65083 0.82954 1.00000
  H4 H 0.46754 0.46754 0.21000 1.00000
  H5 H 0.99375 0.99375 0.56384 1.00000
  Ru1 Ru 0.15917 0.15917 0.64066 1.00000
  Ru2 Ru 0.87340 0.87340 0.32157 1.00000
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