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MgBRu

Alexandria ALEX

Alex-ID: agm005684391 · Space group: Fddd (#70)

Basic Information

Formula
MgBRu
Alex-ID
agm005684391
Elements
3
Sites
12
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
159.40
ų
Cell a
5.7342
Å
Cell b
5.7342
Å
Cell c
6.9951
Å
α angle
123.56
°
β angle
123.56
°
γ angle
69.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgBRu
Mg
4.00 · 33.3%
B
4.00 · 33.3%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0194
eV/atom
Formation energy
-0.2528
eV/atom
Corrected total energy
-73.2246
eV
Raw total energy
-73.2246
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1041
eV
DOS at Fermi level
4.0961
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_375_spg70

Decomposition

MgB2 Mg2B4Ru5 Mg

Computed at

2023-06-16 21:40:56.565612

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: agm005684391).

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 agm005684391
data_agm005684391
_cell_length_a     5.73415
_cell_length_b     5.73415
_cell_length_c     6.99509
_cell_angle_alpha  123.56155
_cell_angle_beta   123.56156
_cell_angle_gamma  69.58603
_cell_volume       159.39896
_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 0.87500 0.62500 0.75000 1.00000
  Mg2 Mg 0.87500 0.12500 0.75000 1.00000
  Mg3 Mg 0.87500 0.12500 0.25000 1.00000
  Mg4 Mg 0.37500 0.12500 0.25000 1.00000
  B1 B 0.32857 0.32857 0.00000 1.00000
  B2 B 0.67143 0.67143 1.00000 1.00000
  B3 B 0.42143 0.92143 0.50000 1.00000
  B4 B 0.07857 0.57857 0.50000 1.00000
  Ru1 Ru 0.11303 0.61303 0.22605 1.00000
  Ru2 Ru 0.36303 0.36303 0.72605 1.00000
  Ru3 Ru 0.38697 0.88697 0.77395 1.00000
  Ru4 Ru 0.63697 0.63697 0.27395 1.00000
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