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BeCu4Si

Alexandria ALEX

Alex-ID: agm005754965 · Space group: Cccm (#66)

Basic Information

Formula
BeCu4Si
Alex-ID
agm005754965
Elements
3
Sites
12
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
140.45
ų
Cell a
4.3632
Å
Cell b
4.9609
Å
Cell c
6.9464
Å
α angle
110.92
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeCu4Si
Be
2.00 · 16.7%
Cu
8.00 · 66.7%
Si
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1141
eV/atom
Formation energy
0.0627
eV/atom
Corrected total energy
-50.8259
eV
Raw total energy
-50.8259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0905
eV
DOS at Fermi level
1.2691
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1172_spg15

Decomposition

Cu15Si4 Be2Cu Si

Computed at

2023-08-04 23:51:35.172598

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: agm005754965).

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 agm005754965
data_agm005754965
_cell_length_a     4.36324
_cell_length_b     4.96094
_cell_length_c     6.94640
_cell_angle_alpha  110.92141
_cell_angle_beta   90.00519
_cell_angle_gamma  90.00006
_cell_volume       140.44728
_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 0.75000 0.50010 1.00000 1.00000
  Be2 Be 0.25000 0.49990 0.00000 1.00000
  Cu1 Cu 0.49995 0.48293 0.30141 1.00000
  Cu2 Cu 0.49985 0.92148 0.14322 1.00000
  Cu3 Cu 0.99995 0.81848 0.30141 1.00000
  Cu4 Cu 0.99985 0.22174 0.14322 1.00000
  Cu5 Cu 0.50015 0.07852 0.85678 1.00000
  Cu6 Cu 0.50005 0.51707 0.69859 1.00000
  Cu7 Cu 0.00015 0.77826 0.85678 1.00000
  Cu8 Cu 0.00005 0.18152 0.69859 1.00000
  Si1 Si 0.50000 0.00000 0.50000 1.00000
  Si2 Si 0.00000 0.50000 0.50000 1.00000
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