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FeSiH6

Alexandria ALEX

Alex-ID: agm076133898 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
FeSiH6
Alex-ID
agm076133898
Elements
3
Sites
8
Space group
R3 (#146)
Crystal system
trigonal
Volume
58.44
ų
Cell a
3.9364
Å
Cell b
4.8953
Å
Cell c
3.9359
Å
α angle
67.15
°
β angle
59.98
°
γ angle
66.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeSiH6
Fe
1.00 · 12.5%
Si
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1078
eV/atom
Formation energy
-0.0711
eV/atom
Corrected total energy
-33.8929
eV
Raw total energy
-33.8929
eV

Electronic Structure

Indirect band gap
1.6893
eV
Direct band gap
1.6917
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_59_spg160

Decomposition

Fe3Si SiH20 FeSi

Computed at

2025-05-27 04:57:21

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: agm076133898).

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 agm076133898
data_agm076133898
_cell_length_a     3.93636
_cell_length_b     4.89530
_cell_length_c     3.93588
_cell_angle_alpha  67.15115
_cell_angle_beta   59.98181
_cell_angle_gamma  66.33725
_cell_volume       58.44320
_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 0.97900 0.06291 0.97902 1.00000
  Si1 Si 0.64583 0.06237 0.64598 1.00000
  H1 H 0.35527 0.82751 0.06284 1.00000
  H2 H 0.59034 0.29715 0.91863 1.00000
  H3 H 0.75397 0.82742 0.34753 1.00000
  H4 H 0.19421 0.29750 0.59834 1.00000
  H5 H 0.91051 0.29730 0.20198 1.00000
  H6 H 0.07087 0.82783 0.74568 1.00000
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