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Rb(MgRu)2

Alexandria ALEX

Alex-ID: agm002993597 · Space group: P4/mbm (#127)

Basic Information

Formula
Rb(MgRu)2
Alex-ID
agm002993597
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
210.15
ų
Cell a
8.5254
Å
Cell b
8.5254
Å
Cell c
2.8913
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(MgRu)2
Ru
4.00 · 40.0%
Mg
4.00 · 40.0%
Rb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.6188
eV/atom
Formation energy
0.5212
eV/atom
Corrected total energy
-40.2048
eV
Raw total energy
-40.2048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
7.1827
Total magnetisation
2.7172
μB

Additional Information

Prototype ID

AB2C2_138_spg127

Decomposition

Rb Mg3Ru2 Ru

Computed at

2023-03-26 05:11:03.775918

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: agm002993597).

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 agm002993597
data_agm002993597
_cell_length_a     8.52538
_cell_length_b     8.52538
_cell_length_c     2.89129
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       210.14500
_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 0.09988 0.59988 0.50000 1.00000
  Ru2 Ru 0.59988 0.90012 0.50000 1.00000
  Ru3 Ru 0.90012 0.40012 0.50000 1.00000
  Ru4 Ru 0.40012 0.09988 0.50000 1.00000
  Mg1 Mg 0.32376 0.82376 0.00000 1.00000
  Mg2 Mg 0.82376 0.67624 0.00000 1.00000
  Mg3 Mg 0.67624 0.17624 0.00000 1.00000
  Mg4 Mg 0.17624 0.32376 0.00000 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.50000 0.50000 0.00000 1.00000
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