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B4MoRu2

Alexandria ALEX

Alex-ID: agm005274553 · Space group: Cm (#8)

Basic Information

Formula
B4MoRu2
Alex-ID
agm005274553
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
68.45
ų
Cell a
4.1731
Å
Cell b
2.9103
Å
Cell c
5.8232
Å
α angle
104.48
°
β angle
88.35
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B4MoRu2
B
4.00 · 57.1%
Mo
1.00 · 14.3%
Ru
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1476
eV/atom
Formation energy
-0.2385
eV/atom
Corrected total energy
-57.7621
eV
Raw total energy
-57.7621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0442
eV
DOS at Fermi level
4.0773
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1762_spg8

Decomposition

B3Ru2 BMo

Computed at

2023-04-20 22:46:49.794945

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: agm005274553).

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 agm005274553
data_agm005274553
_cell_length_a     4.17310
_cell_length_b     2.91034
_cell_length_c     5.82322
_cell_angle_alpha  104.47594
_cell_angle_beta   88.35293
_cell_angle_gamma  89.98396
_cell_volume       68.44813
_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 0.24105 0.62741 0.75533 1.00000
  B2 B 0.51947 0.91888 0.33749 1.00000
  B3 B 0.48896 0.08435 0.66909 1.00000
  B4 B 0.74598 0.37226 0.24450 1.00000
  Mo1 Mo 0.25560 0.29984 0.09945 1.00000
  Ru1 Ru 0.73830 0.69633 0.89185 1.00000
  Ru2 Ru 0.01065 0.00093 0.50229 1.00000
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