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InFe2SiH6

Alexandria ALEX

Alex-ID: agm007678840 · Space group: P-1 (#2)

Basic Information

Formula
InFe2SiH6
Alex-ID
agm007678840
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
81.51
ų
Cell a
4.0141
Å
Cell b
5.5426
Å
Cell c
4.0535
Å
α angle
76.34
°
β angle
77.44
°
γ angle
70.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InFe2SiH6
In
1.00 · 10.0%
Fe
2.00 · 20.0%
Si
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3045
eV/atom
Formation energy
0.1492
eV/atom
Corrected total energy
-43.0646
eV
Raw total energy
-43.0646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
3.8816
Total magnetisation
1.2080
μB

Additional Information

Prototype ID

ABC2D6_790_spg2

Decomposition

Fe3Si SiH20 In FeSi

Computed at

2025-04-29 17:54:31

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: agm007678840).

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 agm007678840
data_agm007678840
_cell_length_a     4.01407
_cell_length_b     5.54261
_cell_length_c     4.05352
_cell_angle_alpha  76.34288
_cell_angle_beta   77.43785
_cell_angle_gamma  70.19708
_cell_volume       81.51426
_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
  In1 In 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.17669 0.15960 0.41230 1.00000
  Fe2 Fe 0.82331 0.84040 0.58770 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  H1 H 0.36749 0.33034 0.11998 1.00000
  H2 H 0.57380 0.94972 0.27091 1.00000
  H3 H 0.03677 0.69142 0.88761 1.00000
  H4 H 0.63251 0.66966 0.88002 1.00000
  H5 H 0.42620 0.05028 0.72909 1.00000
  H6 H 0.96323 0.30858 0.11239 1.00000
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