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B2Mo2Ru

Alexandria ALEX

Alex-ID: agm005263246 · Space group: Pnnm (#58)

Basic Information

Formula
B2Mo2Ru
Alex-ID
agm005263246
Elements
3
Sites
20
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
224.76
ų
Cell a
3.0954
Å
Cell b
7.5431
Å
Cell c
9.6265
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B2Mo2Ru
B
8.00 · 40.0%
Mo
8.00 · 40.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0161
eV/atom
Formation energy
-0.3911
eV/atom
Corrected total energy
-184.9945
eV
Raw total energy
-184.9945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0297
eV
DOS at Fermi level
13.9471
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_169_spg58

Decomposition

BMo Ru

Computed at

2023-05-07 23:59:36.116621

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: agm005263246).

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 agm005263246
data_agm005263246
_cell_length_a     3.09535
_cell_length_b     7.54312
_cell_length_c     9.62646
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       224.76443
_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
  B1 B 0.50000 0.11313 0.45985 1.00000
  B2 B 0.50000 0.88687 0.54015 1.00000
  B3 B 0.00000 0.38687 0.95985 1.00000
  B4 B 0.00000 0.61313 0.04015 1.00000
  B5 B 0.50000 0.12147 0.26690 1.00000
  B6 B 0.50000 0.87853 0.73310 1.00000
  B7 B 0.00000 0.37853 0.76690 1.00000
  B8 B 0.00000 0.62147 0.23310 1.00000
  Mo1 Mo 0.50000 0.80629 0.13002 1.00000
  Mo2 Mo 0.50000 0.19371 0.86998 1.00000
  Mo3 Mo 0.00000 0.69371 0.63002 1.00000
  Mo4 Mo 0.00000 0.30629 0.36998 1.00000
  Mo5 Mo 0.50000 0.57826 0.86068 1.00000
  Mo6 Mo 0.50000 0.42174 0.13932 1.00000
  Mo7 Mo 0.00000 0.92174 0.36068 1.00000
  Mo8 Mo 0.00000 0.07826 0.63932 1.00000
  Ru1 Ru 0.50000 0.61824 0.39250 1.00000
  Ru2 Ru 0.50000 0.38176 0.60750 1.00000
  Ru3 Ru 0.00000 0.88176 0.89250 1.00000
  Ru4 Ru 0.00000 0.11824 0.10750 1.00000
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