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Mg2H8RuRh

Alexandria ALEX

Alex-ID: agm007242539 · Space group: P-1 (#2)

Basic Information

Formula
Mg2H8RuRh
Alex-ID
agm007242539
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
99.64
ų
Cell a
4.2598
Å
Cell b
4.7737
Å
Cell c
5.6358
Å
α angle
78.27
°
β angle
79.39
°
γ angle
63.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2H8RuRh
Mg
2.00 · 16.7%
H
8.00 · 66.7%
Ru
1.00 · 8.3%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0825
eV/atom
Formation energy
-0.2632
eV/atom
Corrected total energy
-48.8933
eV
Raw total energy
-48.8933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.6352
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_30_spg2

Decomposition

MgH5Rh2 Mg2H6Ru H8Rh3 Ru

Computed at

2024-03-16 03:35:47.782372

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: agm007242539).

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 agm007242539
data_agm007242539
_cell_length_a     4.25982
_cell_length_b     4.77368
_cell_length_c     5.63581
_cell_angle_alpha  78.27238
_cell_angle_beta   79.38603
_cell_angle_gamma  63.25413
_cell_volume       99.64162
_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 0.64241 0.60803 0.20505 1.00000
  Mg2 Mg 0.35759 0.39197 0.79495 1.00000
  H1 H 0.78910 0.92201 0.79260 1.00000
  H2 H 0.27924 0.95858 0.71886 1.00000
  H3 H 0.82967 0.39522 0.90672 1.00000
  H4 H 0.21090 0.07799 0.20740 1.00000
  H5 H 0.72076 0.04142 0.28114 1.00000
  H6 H 0.17033 0.60478 0.09328 1.00000
  H7 H 0.81709 0.38654 0.51124 1.00000
  H8 H 0.18291 0.61346 0.48876 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
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