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Fe2Sn2H5

Alexandria ALEX

Alex-ID: agm006993701 · Space group: C2/m (#12)

Basic Information

Formula
Fe2Sn2H5
Alex-ID
agm006993701
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
91.57
ų
Cell a
4.5900
Å
Cell b
4.5900
Å
Cell c
7.2736
Å
α angle
67.56
°
β angle
67.56
°
γ angle
40.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Sn2H5
Fe
2.00 · 22.2%
Sn
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1494
eV/atom
Formation energy
0.0989
eV/atom
Corrected total energy
-40.2393
eV
Raw total energy
-40.2393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0276
eV
DOS at Fermi level
4.6275
Total magnetisation
2.3777
μB

Additional Information

Prototype ID

A2B2C5_960_spg2

Decomposition

SnH2 Sn FeH

Computed at

2024-01-27 16:51:41.297852

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: agm006993701).

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 agm006993701
data_agm006993701
_cell_length_a     4.59004
_cell_length_b     4.59004
_cell_length_c     7.27365
_cell_angle_alpha  67.56370
_cell_angle_beta   67.56370
_cell_angle_gamma  40.86543
_cell_volume       91.57288
_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 0.87596 0.87596 0.87891 1.00000
  Fe2 Fe 0.12404 0.12404 0.12109 1.00000
  Sn1 Sn 0.64935 0.64935 0.71000 1.00000
  Sn2 Sn 0.35065 0.35065 0.29000 1.00000
  H1 H 0.70024 0.70024 0.11425 1.00000
  H2 H 0.29976 0.29976 0.88575 1.00000
  H3 H 0.94094 0.94094 0.64717 1.00000
  H4 H 0.05906 0.05906 0.35283 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
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