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Mg(H2Ru)2

Alexandria ALEX

Alex-ID: agm006528645 · Space group: Cmcm (#63)

Basic Information

Formula
Mg(H2Ru)2
Alex-ID
agm006528645
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
115.74
ų
Cell a
5.0544
Å
Cell b
5.0544
Å
Cell c
8.1454
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(H2Ru)2
Mg
2.00 · 14.3%
H
8.00 · 57.1%
Ru
4.00 · 28.6%

Energy & Stability

Energy above hull
0.2159
eV/atom
Formation energy
-0.0614
eV/atom
Corrected total energy
-67.0696
eV
Raw total energy
-67.0696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0181
eV
DOS at Fermi level
5.1824
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_20_spg63

Decomposition

H8Ru3 Mg2H6Ru Ru

Computed at

2024-02-27 17:14:21.827810

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: agm006528645).

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 agm006528645
data_agm006528645
_cell_length_a     5.05439
_cell_length_b     5.05439
_cell_length_c     8.14535
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.20488
_cell_volume       115.74376
_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 0.40981 0.59019 0.75000 1.00000
  Mg2 Mg 0.59019 0.40981 0.25000 1.00000
  H1 H 0.26820 0.73180 0.12083 1.00000
  H2 H 0.26820 0.73180 0.37917 1.00000
  H3 H 0.73180 0.26820 0.87917 1.00000
  H4 H 0.73180 0.26820 0.62083 1.00000
  H5 H 0.07067 0.92933 0.75000 1.00000
  H6 H 0.92933 0.07067 0.25000 1.00000
  H7 H 0.50000 0.50000 0.00000 1.00000
  H8 H 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.86289 0.13711 0.45450 1.00000
  Ru2 Ru 0.13711 0.86289 0.95450 1.00000
  Ru3 Ru 0.86289 0.13711 0.04550 1.00000
  Ru4 Ru 0.13711 0.86289 0.54550 1.00000
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