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MgB5Ru6

Alexandria ALEX

Alex-ID: agm006136335 · Space group: C2/m (#12)

Basic Information

Formula
MgB5Ru6
Alex-ID
agm006136335
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
142.61
ų
Cell a
5.9393
Å
Cell b
6.6186
Å
Cell c
5.3682
Å
α angle
71.08
°
β angle
123.56
°
γ angle
125.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgB5Ru6
Ru
6.00 · 50.0%
Mg
1.00 · 8.3%
B
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1868
eV/atom
Formation energy
-0.1379
eV/atom
Corrected total energy
-92.2913
eV
Raw total energy
-92.2913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3120
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_140_spg12

Decomposition

Mg2B4Ru5 BRu Ru

Computed at

2023-08-19 03:43:50.310003

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: agm006136335).

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 agm006136335
data_agm006136335
_cell_length_a     5.93931
_cell_length_b     6.61862
_cell_length_c     5.36819
_cell_angle_alpha  71.08394
_cell_angle_beta   123.55948
_cell_angle_gamma  125.80618
_cell_volume       142.61328
_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 0.85829 0.73959 0.56179 1.00000
  Ru2 Ru 0.70364 0.26032 0.56170 1.00000
  Ru3 Ru 0.59429 0.25998 0.99978 1.00000
  Ru4 Ru 0.40571 0.74002 0.00022 1.00000
  Ru5 Ru 0.29636 0.73968 0.43830 1.00000
  Ru6 Ru 0.14171 0.26041 0.43821 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  B1 B 0.60355 0.50019 0.20635 1.00000
  B2 B 0.31662 0.00007 0.63326 1.00000
  B3 B 0.00000 0.50000 0.00000 1.00000
  B4 B 0.68338 0.99993 0.36674 1.00000
  B5 B 0.39645 0.49981 0.79365 1.00000
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