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Be2Cu6Si

Alexandria ALEX

Alex-ID: agm005666979 · Space group: Fmmm (#69)

Basic Information

Formula
Be2Cu6Si
Alex-ID
agm005666979
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
100.16
ų
Cell a
3.6667
Å
Cell b
5.3714
Å
Cell c
5.7123
Å
α angle
83.71
°
β angle
71.28
°
γ angle
70.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2Cu6Si
Be
2.00 · 22.2%
Cu
6.00 · 66.7%
Si
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0475
eV/atom
Formation energy
-0.0086
eV/atom
Corrected total energy
-37.9127
eV
Raw total energy
-37.9127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0293
eV
DOS at Fermi level
2.2431
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_680_spg12

Decomposition

Cu15Si4 Be2Cu Cu

Computed at

2023-07-06 11:34:27.166400

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: agm005666979).

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 agm005666979
data_agm005666979
_cell_length_a     3.66671
_cell_length_b     5.37144
_cell_length_c     5.71234
_cell_angle_alpha  83.71143
_cell_angle_beta   71.27980
_cell_angle_gamma  70.04293
_cell_volume       100.15675
_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 0.33332 0.50000 0.83335 1.00000
  Be2 Be 0.66668 0.50000 0.16665 1.00000
  Cu1 Cu 0.98557 0.18965 0.83922 1.00000
  Cu2 Cu 0.32481 0.18963 0.16076 1.00000
  Cu3 Cu 0.67519 0.81037 0.83924 1.00000
  Cu4 Cu 0.34116 0.81765 0.50002 1.00000
  Cu5 Cu 0.65884 0.18235 0.49998 1.00000
  Cu6 Cu 0.01443 0.81035 0.16078 1.00000
  Si1 Si 0.00000 0.50000 0.50000 1.00000
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