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MgRu2

Alexandria ALEX

Alex-ID: agm005444670 · Space group: Cm (#8)

Basic Information

Formula
MgRu2
Alex-ID
agm005444670
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
89.28
ų
Cell a
5.2340
Å
Cell b
5.2340
Å
Cell c
6.5181
Å
α angle
76.03
°
β angle
76.03
°
γ angle
31.10
°

Composition

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

Energy & Stability

Energy above hull
0.1974
eV/atom
Formation energy
0.1161
eV/atom
Corrected total energy
-39.5959
eV
Raw total energy
-39.5959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0427
eV
DOS at Fermi level
6.1886
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Mg3Ru2 Ru

Computed at

2023-03-21 12:35:43.961469

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: agm005444670).

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 agm005444670
data_agm005444670
_cell_length_a     5.23404
_cell_length_b     5.23404
_cell_length_c     6.51814
_cell_angle_alpha  76.02656
_cell_angle_beta   76.02656
_cell_angle_gamma  31.09776
_cell_volume       89.28496
_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 0.94747 0.94747 0.59019 1.00000
  Mg2 Mg 0.28361 0.28361 0.94798 1.00000
  Ru1 Ru 0.01030 0.01030 0.01210 1.00000
  Ru2 Ru 0.61021 0.61021 0.27827 1.00000
  Ru3 Ru 0.32105 0.32105 0.33138 1.00000
  Ru4 Ru 0.66071 0.66071 0.67340 1.00000
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