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MgRu2

Alexandria ALEX

Alex-ID: agm005510092 · Space group: Pnma (#62)

Basic Information

Formula
MgRu2
Alex-ID
agm005510092
Elements
2
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
181.83
ų
Cell a
5.4373
Å
Cell b
3.9627
Å
Cell c
8.4389
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgRu2
Ru
8.00 · 66.7%
Mg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2892
eV/atom
Formation energy
0.2079
eV/atom
Corrected total energy
-78.0902
eV
Raw total energy
-78.0902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
15.6175
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2_50_spg62

Decomposition

Mg3Ru2 Ru

Computed at

2023-04-18 09:28:35

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: agm005510092).

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 agm005510092
data_agm005510092
_cell_length_a     5.43731
_cell_length_b     3.96274
_cell_length_c     8.43888
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       181.82948
_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
  Ru1 Ru 0.09913 0.25000 0.27262 1.00000
  Ru2 Ru 0.11386 0.25000 0.58557 1.00000
  Ru3 Ru 0.38614 0.75000 0.08557 1.00000
  Ru4 Ru 0.40087 0.75000 0.77262 1.00000
  Ru5 Ru 0.59913 0.25000 0.22738 1.00000
  Ru6 Ru 0.61386 0.25000 0.91443 1.00000
  Ru7 Ru 0.88614 0.75000 0.41443 1.00000
  Ru8 Ru 0.90087 0.75000 0.72738 1.00000
  Mg1 Mg 0.12084 0.25000 0.91422 1.00000
  Mg2 Mg 0.37916 0.75000 0.41422 1.00000
  Mg3 Mg 0.62084 0.25000 0.58578 1.00000
  Mg4 Mg 0.87916 0.75000 0.08578 1.00000
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