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Be3Ru2

Alexandria ALEX

Alex-ID: agm005408609 · Space group: R-3m (#166)

Basic Information

Formula
Be3Ru2
Alex-ID
agm005408609
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
56.85
ų
Cell a
9.4358
Å
Cell b
9.4358
Å
Cell c
9.4358
Å
α angle
16.18
°
β angle
16.18
°
γ angle
16.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be3Ru2
Be
3.00 · 60.0%
Ru
2.00 · 40.0%

Energy & Stability

Energy above hull
0.4924
eV/atom
Formation energy
0.0792
eV/atom
Corrected total energy
-29.3341
eV
Raw total energy
-29.3341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1172
eV
DOS at Fermi level
2.1013
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

A2B3_74_spg166

Decomposition

Be3Ru2

Computed at

2023-03-17 10:35:11.771922

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: agm005408609).

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 agm005408609
data_agm005408609
_cell_length_a     9.43582
_cell_length_b     9.43582
_cell_length_c     9.43582
_cell_angle_alpha  16.17741
_cell_angle_beta   16.17741
_cell_angle_gamma  16.17741
_cell_volume       56.85212
_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 0.00000 0.00000 0.00000 1.00000
  Be2 Be 0.79940 0.79940 0.79940 1.00000
  Be3 Be 0.20060 0.20060 0.20060 1.00000
  Ru1 Ru 0.40009 0.40009 0.40009 1.00000
  Ru2 Ru 0.59991 0.59991 0.59991 1.00000
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