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Mg5H3Ru2

Alexandria ALEX

Alex-ID: agm007266239 · Space group: C2/m (#12)

Basic Information

Formula
Mg5H3Ru2
Alex-ID
agm007266239
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
139.73
ų
Cell a
4.8633
Å
Cell b
5.3644
Å
Cell c
5.3663
Å
α angle
93.29
°
β angle
89.01
°
γ angle
89.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5H3Ru2
Mg
5.00 · 50.0%
H
3.00 · 30.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0761
eV/atom
Formation energy
-0.1939
eV/atom
Corrected total energy
-38.1831
eV
Raw total energy
-38.1831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3657
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_368_spg12

Decomposition

Mg44Ru7 Mg2H4Ru Mg3Ru2

Computed at

2024-03-05 09:55:52.175366

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: agm007266239).

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 agm007266239
data_agm007266239
_cell_length_a     4.86326
_cell_length_b     5.36439
_cell_length_c     5.36627
_cell_angle_alpha  93.29442
_cell_angle_beta   89.01239
_cell_angle_gamma  89.16757
_cell_volume       139.72846
_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 0.25645 0.52626 0.15643 1.00000
  Mg2 Mg 0.25639 0.15608 0.52541 1.00000
  Mg3 Mg 0.74355 0.47374 0.84357 1.00000
  Mg4 Mg 0.74361 0.84392 0.47459 1.00000
  Mg5 Mg 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.43496 0.83928 0.84741 1.00000
  H3 H 0.56504 0.16072 0.15259 1.00000
  Ru1 Ru 0.22613 0.66421 0.66489 1.00000
  Ru2 Ru 0.77387 0.33579 0.33511 1.00000
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