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MgRu

Alexandria ALEX

Alex-ID: agm005444671 · Space group: Cm (#8)

Basic Information

Formula
MgRu
Alex-ID
agm005444671
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
96.64
ų
Cell a
5.3013
Å
Cell b
5.3013
Å
Cell c
6.9203
Å
α angle
73.63
°
β angle
73.63
°
γ angle
31.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgRu
Mg
3.00 · 50.0%
Ru
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1848
eV/atom
Formation energy
0.0629
eV/atom
Corrected total energy
-32.2341
eV
Raw total energy
-32.2341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
5.4285
Total magnetisation
0.6550
μB

Additional Information

Prototype ID

AB_37_spg8

Decomposition

Mg3Ru2 Ru

Computed at

2023-03-21 12:41:31.459975

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: agm005444671).

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 agm005444671
data_agm005444671
_cell_length_a     5.30134
_cell_length_b     5.30134
_cell_length_c     6.92030
_cell_angle_alpha  73.63108
_cell_angle_beta   73.63108
_cell_angle_gamma  31.30853
_cell_volume       96.64017
_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 0.30405 0.30405 0.35220 1.00000
  Mg2 Mg 0.96973 0.96973 0.58582 1.00000
  Mg3 Mg 0.28948 0.28948 0.94716 1.00000
  Ru1 Ru 0.01156 0.01156 0.99655 1.00000
  Ru2 Ru 0.59520 0.59520 0.24819 1.00000
  Ru3 Ru 0.66330 0.66330 0.70341 1.00000
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