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BeRu

Alexandria ALEX

Alex-ID: agm005443683 · Space group: C2/m (#12)

Basic Information

Formula
BeRu
Alex-ID
agm005443683
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
66.58
ų
Cell a
4.6835
Å
Cell b
4.6835
Å
Cell c
5.7528
Å
α angle
69.12
°
β angle
69.12
°
γ angle
34.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeRu
Be
3.00 · 50.0%
Ru
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1840
eV/atom
Formation energy
-0.1603
eV/atom
Corrected total energy
-39.9680
eV
Raw total energy
-39.9680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0324
eV
DOS at Fermi level
3.9850
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_37_spg8

Decomposition

Be3Ru2 Ru

Computed at

2023-03-19 05:44:27.056073

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: agm005443683).

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 agm005443683
data_agm005443683
_cell_length_a     4.68346
_cell_length_b     4.68346
_cell_length_c     5.75285
_cell_angle_alpha  69.11529
_cell_angle_beta   69.11529
_cell_angle_gamma  34.66737
_cell_volume       66.58388
_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 0.15399 0.15399 0.64509 1.00000
  Be2 Be 0.84601 0.84601 0.35491 1.00000
  Be3 Be 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.17414 0.17414 0.20425 1.00000
  Ru3 Ru 0.82586 0.82586 0.79575 1.00000
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