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Mg5HRu4

Alexandria ALEX

Alex-ID: agm007334975 · Space group: P1 (#1)

Basic Information

Formula
Mg5HRu4
Alex-ID
agm007334975
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
158.59
ų
Cell a
5.1571
Å
Cell b
5.4085
Å
Cell c
6.7564
Å
α angle
72.91
°
β angle
83.76
°
γ angle
61.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5HRu4
Mg
5.00 · 50.0%
H
1.00 · 10.0%
Ru
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2209
eV/atom
Formation energy
0.0379
eV/atom
Corrected total energy
-47.9375
eV
Raw total energy
-47.9375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.4143
Total magnetisation
-0.0024
μB

Additional Information

Prototype ID

AB4C5_1084_spg1

Decomposition

Mg2H4Ru Ru Mg3Ru2

Computed at

2024-03-26 12:02:00.095301

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: agm007334975).

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 agm007334975
data_agm007334975
_cell_length_a     5.15710
_cell_length_b     5.40848
_cell_length_c     6.75637
_cell_angle_alpha  72.91428
_cell_angle_beta   83.76405
_cell_angle_gamma  61.76274
_cell_volume       158.59228
_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 0.13053 0.33072 0.86954 1.00000
  Mg2 Mg 0.81976 0.94863 0.99706 1.00000
  Mg3 Mg 0.79708 0.84348 0.49700 1.00000
  Mg4 Mg 0.28100 0.39196 0.26125 1.00000
  Mg5 Mg 0.57509 0.41491 0.59216 1.00000
  H1 H 0.68620 0.69519 0.27604 1.00000
  Ru1 Ru 0.80055 0.36668 0.21278 1.00000
  Ru2 Ru 0.47944 0.66692 0.90016 1.00000
  Ru3 Ru 0.17767 0.01500 0.59764 1.00000
  Ru4 Ru 0.29136 0.89063 0.24865 1.00000
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