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Fe(SnH3)2

Alexandria ALEX

Alex-ID: agm097909599 · Space group: P1 (#1)

Basic Information

Formula
Fe(SnH3)2
Alex-ID
agm097909599
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
94.70
ų
Cell a
3.5226
Å
Cell b
3.4812
Å
Cell c
7.7251
Å
α angle
89.59
°
β angle
88.83
°
γ angle
89.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(SnH3)2
Fe
1.00 · 11.1%
Sn
2.00 · 22.2%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2609
eV/atom
Formation energy
0.2202
eV/atom
Corrected total energy
-33.9252
eV
Raw total energy
-33.9252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2583
eV
DOS at Fermi level
2.0024
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_587_spg99

Decomposition

SnH2 H2 FeH

Computed at

2025-04-29 17:29:18

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: agm097909599).

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 agm097909599
data_agm097909599
_cell_length_a     3.52259
_cell_length_b     3.48122
_cell_length_c     7.72508
_cell_angle_alpha  89.58710
_cell_angle_beta   88.83291
_cell_angle_gamma  89.13243
_cell_volume       94.69916
_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 0.57249 0.35877 0.75129 1.00000
  Sn1 Sn 0.78140 0.24367 0.07272 1.00000
  Sn2 Sn 0.08434 0.85380 0.55117 1.00000
  H1 H 0.38473 0.51550 0.92080 1.00000
  H2 H 0.58138 0.36403 0.54804 1.00000
  H3 H 0.59684 0.85280 0.77372 1.00000
  H4 H 0.44194 0.22522 0.24927 1.00000
  H5 H 0.07071 0.34891 0.76151 1.00000
  H6 H 0.98617 0.73731 0.12147 1.00000
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