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MgSi2Ru

Alexandria ALEX

Alex-ID: agm002221187 · Space group: P2_1/m (#11)

Basic Information

Formula
MgSi2Ru
Alex-ID
agm002221187
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
135.46
ų
Cell a
3.7208
Å
Cell b
4.3401
Å
Cell c
8.6680
Å
α angle
104.59
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSi2Ru
Ru
2.00 · 25.0%
Si
4.00 · 50.0%
Mg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1556
eV/atom
Formation energy
-0.3000
eV/atom
Corrected total energy
-45.8327
eV
Raw total energy
-45.8327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0687
eV
DOS at Fermi level
2.5574
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_47_spg63

Decomposition

Si3Ru2 Mg2Si

Computed at

2023-03-26 06:09:36.316141

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: agm002221187).

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 agm002221187
data_agm002221187
_cell_length_a     3.72078
_cell_length_b     4.34012
_cell_length_c     8.66796
_cell_angle_alpha  104.59256
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       135.46042
_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 0.75000 0.90359 0.63776 1.00000
  Ru2 Ru 0.25000 0.09641 0.36224 1.00000
  Si1 Si 0.75000 0.01676 0.91824 1.00000
  Si2 Si 0.25000 0.98324 0.08176 1.00000
  Si3 Si 0.75000 0.33126 0.51738 1.00000
  Si4 Si 0.25000 0.66874 0.48262 1.00000
  Mg1 Mg 0.75000 0.53212 0.20777 1.00000
  Mg2 Mg 0.25000 0.46788 0.79223 1.00000
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