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Fe6SiB2

Alexandria ALEX

Alex-ID: agm005695533 · Space group: Immm (#71)

Basic Information

Formula
Fe6SiB2
Alex-ID
agm005695533
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
174.93
ų
Cell a
6.1239
Å
Cell b
6.1239
Å
Cell c
6.1239
Å
α angle
102.77
°
β angle
111.76
°
γ angle
114.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe6SiB2
Fe
12.00 · 66.7%
Si
2.00 · 11.1%
B
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
-0.2965
eV/atom
Corrected total energy
-144.4449
eV
Raw total energy
-144.4449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
15.7669
Total magnetisation
19.6187
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Fe2B Fe3Si FeSi

Computed at

2023-07-06 11:16:31.294148

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: agm005695533).

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 agm005695533
data_agm005695533
_cell_length_a     6.12391
_cell_length_b     6.12391
_cell_length_c     6.12391
_cell_angle_alpha  102.77112
_cell_angle_beta   111.75784
_cell_angle_gamma  114.09548
_cell_volume       174.92581
_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
  Fe1 Fe 0.48240 0.29152 0.19088 1.00000
  Fe2 Fe 0.51760 0.70848 0.80912 1.00000
  Fe3 Fe 0.89935 0.70848 0.19088 1.00000
  Fe4 Fe 0.10065 0.29152 0.80912 1.00000
  Fe5 Fe 0.20552 0.75546 0.96098 1.00000
  Fe6 Fe 0.79448 0.24454 0.03902 1.00000
  Fe7 Fe 0.79448 0.75546 0.54995 1.00000
  Fe8 Fe 0.20552 0.24454 0.45005 1.00000
  Fe9 Fe 0.29980 0.97608 0.67628 1.00000
  Fe10 Fe 0.70020 0.02392 0.32372 1.00000
  Fe11 Fe 0.70020 0.37647 0.67628 1.00000
  Fe12 Fe 0.29980 0.62353 0.32372 1.00000
  Si1 Si 0.00000 0.50000 0.50000 1.00000
  Si2 Si 0.00000 0.00000 0.00000 1.00000
  B1 B 0.50000 0.38103 0.88103 1.00000
  B2 B 0.50000 0.61897 0.11897 1.00000
  B3 B 0.35597 0.00000 0.35597 1.00000
  B4 B 0.64403 1.00000 0.64403 1.00000
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