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MgH4Ru

Alexandria ALEX

Alex-ID: agm007353061 · Space group: Cmcm (#63)

Basic Information

Formula
MgH4Ru
Alex-ID
agm007353061
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
91.94
ų
Cell a
4.1398
Å
Cell b
3.5174
Å
Cell c
6.5544
Å
α angle
74.43
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgH4Ru
Mg
2.00 · 16.7%
H
8.00 · 66.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1162
eV/atom
Formation energy
-0.2072
eV/atom
Corrected total energy
-50.1454
eV
Raw total energy
-50.1454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4215
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_9_spg63

Decomposition

H8Ru3 Mg2H6Ru Ru

Computed at

2024-03-26 03:27:11.923585

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: agm007353061).

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 agm007353061
data_agm007353061
_cell_length_a     4.13980
_cell_length_b     3.51742
_cell_length_c     6.55437
_cell_angle_alpha  74.42993
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       91.93839
_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 0.75000 0.14793 0.70184 1.00000
  Mg2 Mg 0.25000 0.85207 0.29816 1.00000
  H1 H 0.75000 0.54771 0.90354 1.00000
  H2 H 0.25000 0.45229 0.09646 1.00000
  H3 H 0.75000 0.92542 0.15005 1.00000
  H4 H 0.25000 0.07458 0.84995 1.00000
  H5 H 0.00597 0.69350 0.61166 1.00000
  H6 H 0.50597 0.30650 0.38834 1.00000
  H7 H 0.49403 0.69350 0.61166 1.00000
  H8 H 0.99403 0.30650 0.38834 1.00000
  Ru1 Ru 0.75000 0.40951 0.18182 1.00000
  Ru2 Ru 0.25000 0.59049 0.81818 1.00000
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