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MgRu2

Alexandria ALEX

Alex-ID: agm005474175 · Space group: I4/mcm (#140)

Basic Information

Formula
MgRu2
Alex-ID
agm005474175
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
90.78
ų
Cell a
4.9577
Å
Cell b
4.9577
Å
Cell c
4.9577
Å
α angle
103.92
°
β angle
103.92
°
γ angle
121.26
°

Composition

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

Energy & Stability

Energy above hull
0.6187
eV/atom
Formation energy
0.5374
eV/atom
Corrected total energy
-37.0680
eV
Raw total energy
-37.0680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
6.7118
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

Mg3Ru2 Ru

Computed at

2023-03-21 12:33:31.427228

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: agm005474175).

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 agm005474175
data_agm005474175
_cell_length_a     4.95769
_cell_length_b     4.95769
_cell_length_c     4.95769
_cell_angle_alpha  103.91890
_cell_angle_beta   103.91890
_cell_angle_gamma  121.25874
_cell_volume       90.77568
_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 0.75000 0.00000 1.00000
  Mg2 Mg 0.25000 0.25000 0.00000 1.00000
  Ru1 Ru 0.86215 0.63785 0.50000 1.00000
  Ru2 Ru 0.63785 0.13785 0.77570 1.00000
  Ru3 Ru 0.36215 0.86215 0.22430 1.00000
  Ru4 Ru 0.13785 0.36215 0.50000 1.00000
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