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BeBRu

Alexandria ALEX

Alex-ID: agm003607014 · Space group: Cmcm (#63)

Basic Information

Formula
BeBRu
Alex-ID
agm003607014
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
69.37
ų
Cell a
2.8378
Å
Cell b
2.8392
Å
Cell c
8.7389
Å
α angle
90.21
°
β angle
80.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeBRu
Be
2.00 · 33.3%
B
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3771
eV/atom
Formation energy
0.0040
eV/atom
Corrected total energy
-39.3351
eV
Raw total energy
-39.3350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
0.9686
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2054_spg63

Decomposition

BeBRu

Computed at

2022-03-06 05:58:02.629642

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: agm003607014).

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 agm003607014
data_agm003607014
_cell_length_a     2.83783
_cell_length_b     2.83925
_cell_length_c     8.73894
_cell_angle_alpha  90.21055
_cell_angle_beta   80.13027
_cell_angle_gamma  89.99742
_cell_volume       69.36966
_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
  Be1 Be 0.84089 0.29171 0.81550 1.00000
  Be2 Be 0.40401 0.79026 0.69679 1.00000
  B1 B 0.71135 0.29476 0.06171 1.00000
  B2 B 0.53349 0.78759 0.45060 1.00000
  Ru1 Ru 0.99132 0.28854 0.53030 1.00000
  Ru2 Ru 0.25351 0.79382 0.98200 1.00000
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