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Mg(SiRu)2

Alexandria ALEX

Alex-ID: agm100745527 · Space group: P4/mmm (#123)

Basic Information

Formula
Mg(SiRu)2
Alex-ID
agm100745527
Elements
3
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
75.59
ų
Cell a
3.0210
Å
Cell b
3.0210
Å
Cell c
8.2826
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(SiRu)2
Mg
1.00 · 20.0%
Si
2.00 · 40.0%
Ru
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1085
eV/atom
Formation energy
-0.4539
eV/atom
Corrected total energy
-33.2618
eV
Raw total energy
-33.2618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0800
eV
DOS at Fermi level
1.8165
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_417_spg65

Decomposition

MgSiRu SiRu

Computed at

2025-04-15 19:43:17

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: agm100745527).

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 agm100745527
data_agm100745527
_cell_length_a     3.02102
_cell_length_b     3.02102
_cell_length_c     8.28261
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       75.59172
_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 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.50000 0.50000 0.14484 1.00000
  Si2 Si 0.50000 0.50000 0.85516 1.00000
  Ru1 Ru 0.00000 0.00000 0.28061 1.00000
  Ru2 Ru 0.00000 0.00000 0.71939 1.00000
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