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Mg2Ru

Alexandria ALEX

Alex-ID: agm005482891 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Mg2Ru
Alex-ID
agm005482891
Elements
2
Sites
6
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
129.99
ų
Cell a
2.7488
Å
Cell b
6.8607
Å
Cell c
6.8930
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Ru
Mg
4.00 · 66.7%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4396
eV/atom
Formation energy
0.3129
eV/atom
Corrected total energy
-23.0529
eV
Raw total energy
-23.0529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
4.7119
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2_2011_spg58

Decomposition

Mg44Ru7 Mg3Ru2

Computed at

2023-03-21 11:15:32.287315

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: agm005482891).

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 agm005482891
data_agm005482891
_cell_length_a     2.74879
_cell_length_b     6.86069
_cell_length_c     6.89304
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       129.99291
_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 0.00000 0.25873 0.26632 1.00000
  Mg2 Mg 0.50000 0.24127 0.76632 1.00000
  Mg3 Mg 0.50000 0.75873 0.23368 1.00000
  Mg4 Mg 0.00000 0.74127 0.73368 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.50000 0.50000 0.50000 1.00000
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