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FeSn3H4

Alexandria ALEX

Alex-ID: agm006451650 · Space group: C2 (#5)

Basic Information

Formula
FeSn3H4
Alex-ID
agm006451650
Elements
3
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
106.44
ų
Cell a
5.1893
Å
Cell b
5.1893
Å
Cell c
4.8966
Å
α angle
76.47
°
β angle
76.47
°
γ angle
56.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeSn3H4
Fe
1.00 · 12.5%
Sn
3.00 · 37.5%
H
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1827
eV/atom
Formation energy
0.1439
eV/atom
Corrected total energy
-32.2791
eV
Raw total energy
-32.2790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1523
eV
DOS at Fermi level
2.9479
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_220_spg8

Decomposition

SnH2 Sn FeH

Computed at

2024-03-03 22:39:45.579282

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: agm006451650).

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 agm006451650
data_agm006451650
_cell_length_a     5.18935
_cell_length_b     5.18935
_cell_length_c     4.89663
_cell_angle_alpha  76.46615
_cell_angle_beta   76.46615
_cell_angle_gamma  56.86280
_cell_volume       106.43568
_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 0.66246 0.33754 0.50000 1.00000
  Sn1 Sn 0.19505 0.34984 0.28852 1.00000
  Sn2 Sn 0.96798 0.03202 0.00000 1.00000
  Sn3 Sn 0.65016 0.80495 0.71148 1.00000
  H1 H 0.31563 0.49277 0.62837 1.00000
  H2 H 0.50723 0.68437 0.37163 1.00000
  H3 H 0.45436 0.40388 0.79531 1.00000
  H4 H 0.59612 0.54564 0.20469 1.00000
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