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Be4Fe3Si2

Alexandria ALEX

Alex-ID: agm005685983 · Space group: C2/c (#15)

Basic Information

Formula
Be4Fe3Si2
Alex-ID
agm005685983
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
171.55
ų
Cell a
4.0945
Å
Cell b
6.7288
Å
Cell c
6.7288
Å
α angle
69.80
°
β angle
82.14
°
γ angle
82.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be4Fe3Si2
Be
8.00 · 44.4%
Fe
6.00 · 33.3%
Si
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1159
eV/atom
Formation energy
-0.2793
eV/atom
Corrected total energy
-107.3060
eV
Raw total energy
-107.3060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
8.6736
Total magnetisation
3.9060
μB

Additional Information

Prototype ID

A2B3C4_295_spg15

Decomposition

BeFeSi Be2Fe

Computed at

2023-06-26 18:04:54.656118

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: agm005685983).

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 agm005685983
data_agm005685983
_cell_length_a     4.09449
_cell_length_b     6.72881
_cell_length_c     6.72881
_cell_angle_alpha  69.80119
_cell_angle_beta   82.13992
_cell_angle_gamma  82.14000
_cell_volume       171.54884
_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 0.51827 0.06793 0.82660 1.00000
  Be2 Be 0.98173 0.17340 0.93207 1.00000
  Be3 Be 0.48173 0.93207 0.17340 1.00000
  Be4 Be 0.01827 0.82660 0.06793 1.00000
  Be5 Be 0.64091 0.86591 0.60537 1.00000
  Be6 Be 0.85909 0.39463 0.13409 1.00000
  Be7 Be 0.35909 0.13409 0.39463 1.00000
  Be8 Be 0.14091 0.60537 0.86591 1.00000
  Fe1 Fe 0.08854 0.95696 0.71074 1.00000
  Fe2 Fe 0.41146 0.28926 0.04304 1.00000
  Fe3 Fe 0.91146 0.04304 0.28926 1.00000
  Fe4 Fe 0.58854 0.71074 0.95696 1.00000
  Fe5 Fe 0.25000 0.37700 0.62300 1.00000
  Fe6 Fe 0.75000 0.62300 0.37700 1.00000
  Si1 Si 0.20256 0.74747 0.49183 1.00000
  Si2 Si 0.29744 0.50817 0.25253 1.00000
  Si3 Si 0.79744 0.25253 0.50817 1.00000
  Si4 Si 0.70256 0.49183 0.74747 1.00000
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