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Be(SiAu2)4

Alexandria ALEX

Alex-ID: agm097583590 · Space group: P1 (#1)

Basic Information

Formula
Be(SiAu2)4
Alex-ID
agm097583590
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
231.58
ų
Cell a
4.7973
Å
Cell b
7.4070
Å
Cell c
7.3007
Å
α angle
65.17
°
β angle
82.07
°
γ angle
92.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be(SiAu2)4
Be
1.00 · 7.7%
Si
4.00 · 30.8%
Au
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0763
eV/atom
Formation energy
0.0258
eV/atom
Corrected total energy
-51.3012
eV
Raw total energy
-51.3012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0824
eV
DOS at Fermi level
4.4878
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_190_spg12

Decomposition

SiAu BeAu3 Au

Computed at

2025-06-02 12:01:27

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: agm097583590).

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 agm097583590
data_agm097583590
_cell_length_a     4.79735
_cell_length_b     7.40702
_cell_length_c     7.30071
_cell_angle_alpha  65.17490
_cell_angle_beta   82.07431
_cell_angle_gamma  92.74918
_cell_volume       231.57958
_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 0.52171 0.96913 0.02129 1.00000
  Si1 Si 0.02457 0.91942 0.02097 1.00000
  Si2 Si 0.98207 0.57752 0.95169 1.00000
  Si3 Si 0.21457 0.49920 0.51714 1.00000
  Si4 Si 0.80426 0.00296 0.48540 1.00000
  Au1 Au 0.67790 0.21537 0.14776 1.00000
  Au2 Au 0.63461 0.63105 0.21644 1.00000
  Au3 Au 0.74748 0.61761 0.64070 1.00000
  Au4 Au 0.83165 0.17830 0.71196 1.00000
  Au5 Au 0.24746 0.87845 0.35568 1.00000
  Au6 Au 0.14628 0.34109 0.28771 1.00000
  Au7 Au 0.29271 0.31134 0.87434 1.00000
  Au8 Au 0.37471 0.85855 0.76891 1.00000
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