Navigation

HEAS Data Platform · Materials Science Database

Be10Fe4Si

Alexandria ALEX

Alex-ID: agm005995628 · Space group: I4/m (#87)

Basic Information

Formula
Be10Fe4Si
Alex-ID
agm005995628
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
145.45
ų
Cell a
7.0130
Å
Cell b
5.7476
Å
Cell c
5.7476
Å
α angle
68.15
°
β angle
52.40
°
γ angle
52.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be10Fe4Si
Be
10.00 · 66.7%
Fe
4.00 · 26.7%
Si
1.00 · 6.7%

Energy & Stability

Energy above hull
0.4499
eV/atom
Formation energy
0.1769
eV/atom
Corrected total energy
-73.8829
eV
Raw total energy
-73.8829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
7.6055
Total magnetisation
3.9756
μB

Additional Information

Prototype ID

AB4C10_62_spg87

Decomposition

Be4FeSi Be2Fe

Computed at

2023-08-08 03:29:04.833372

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: agm005995628).

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 agm005995628
data_agm005995628
_cell_length_a     7.01303
_cell_length_b     5.74764
_cell_length_c     5.74764
_cell_angle_alpha  68.14887
_cell_angle_beta   52.40479
_cell_angle_gamma  52.40479
_cell_volume       145.44828
_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 0.25000 0.50000 0.50000 1.00000
  Be2 Be 0.53707 0.33960 0.89198 1.00000
  Be3 Be 0.12333 0.10802 0.33960 1.00000
  Be4 Be 0.57095 0.89198 0.66040 1.00000
  Be5 Be 0.76865 0.66040 0.10802 1.00000
  Be6 Be 0.46293 0.66040 0.10802 1.00000
  Be7 Be 0.75000 0.50000 0.50000 1.00000
  Be8 Be 0.23135 0.33960 0.89198 1.00000
  Be9 Be 0.42905 0.10802 0.33960 1.00000
  Be10 Be 0.87667 0.89198 0.66040 1.00000
  Fe1 Fe 0.32870 0.74667 0.59593 1.00000
  Fe2 Fe 0.92463 0.40407 0.74667 1.00000
  Fe3 Fe 0.07537 0.59593 0.25333 1.00000
  Fe4 Fe 0.67130 0.25333 0.40407 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
Get direct link