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MgRu2

Alexandria ALEX

Alex-ID: agm005474157 · Space group: Imma (#74)

Basic Information

Formula
MgRu2
Alex-ID
agm005474157
Elements
2
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
99.66
ų
Cell a
8.4830
Å
Cell b
8.4830
Å
Cell c
8.4830
Å
α angle
161.01
°
β angle
149.86
°
γ angle
35.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgRu2
Mg
2.00 · 33.3%
Ru
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3725
eV/atom
Formation energy
0.2912
eV/atom
Corrected total energy
-38.5454
eV
Raw total energy
-38.5454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
5.6986
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB2_2258_spg74

Decomposition

Mg3Ru2 Ru

Computed at

2023-03-21 12:41:13.417754

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: agm005474157).

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 agm005474157
data_agm005474157
_cell_length_a     8.48302
_cell_length_b     8.48302
_cell_length_c     8.48302
_cell_angle_alpha  161.00819
_cell_angle_beta   149.85813
_cell_angle_gamma  35.86988
_cell_volume       99.65525
_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 0.38143 0.63143 0.75000 1.00000
  Mg2 Mg 0.61857 0.36857 0.25000 1.00000
  Ru1 Ru 0.78538 0.03538 0.75000 1.00000
  Ru2 Ru 0.21462 0.96462 0.25000 1.00000
  Ru3 Ru 0.93686 0.18686 0.75000 1.00000
  Ru4 Ru 0.06314 0.81314 0.25000 1.00000
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