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FeSi4Hg

Alexandria ALEX

Alex-ID: agm005456047 · Space group: F-43m (#216)

Basic Information

Formula
FeSi4Hg
Alex-ID
agm005456047
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
96.03
ų
Cell a
5.1401
Å
Cell b
5.1401
Å
Cell c
5.1401
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeSi4Hg
Fe
1.00 · 16.7%
Si
4.00 · 66.7%
Hg
1.00 · 16.7%

Energy & Stability

Energy above hull
0.8785
eV/atom
Formation energy
0.6563
eV/atom
Corrected total energy
-26.5779
eV
Raw total energy
-26.5779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2732
Total magnetisation
2.8283
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

FeSi2 Si Hg

Computed at

2023-03-21 22:35:00.214991

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: agm005456047).

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 agm005456047
data_agm005456047
_cell_length_a     5.14014
_cell_length_b     5.14014
_cell_length_c     5.14014
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       96.03085
_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 0.75000 0.75000 0.75000 1.00000
  Si1 Si 0.87156 0.37615 0.37615 1.00000
  Si2 Si 0.37615 0.37615 0.87156 1.00000
  Si3 Si 0.37615 0.87156 0.37615 1.00000
  Si4 Si 0.37615 0.37615 0.37615 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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