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Fe4SnH8

Alexandria ALEX

Alex-ID: agm098089864 · Space group: P1 (#1)

Basic Information

Formula
Fe4SnH8
Alex-ID
agm098089864
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
106.85
ų
Cell a
4.9252
Å
Cell b
5.0282
Å
Cell c
5.1476
Å
α angle
121.44
°
β angle
100.77
°
γ angle
84.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe4SnH8
Fe
4.00 · 30.8%
Sn
1.00 · 7.7%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1208
eV/atom
Formation energy
0.0681
eV/atom
Corrected total energy
-62.8866
eV
Raw total energy
-62.8866
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.0428
Total magnetisation
7.1582
μB

Additional Information

Prototype ID

AB4C8_2120_spg1

Decomposition

SnH2 H2 FeH

Computed at

2025-06-16 01:02:51

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: agm098089864).

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 agm098089864
data_agm098089864
_cell_length_a     4.92519
_cell_length_b     5.02820
_cell_length_c     5.14757
_cell_angle_alpha  121.44058
_cell_angle_beta   100.76793
_cell_angle_gamma  84.28674
_cell_volume       106.84721
_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 0.06008 0.07869 0.06239 1.00000
  Fe2 Fe 0.96992 0.58653 0.55140 1.00000
  Fe3 Fe 0.94771 0.58846 0.05270 1.00000
  Fe4 Fe 0.15029 0.06561 0.57343 1.00000
  Sn1 Sn 0.53521 0.84913 0.84521 1.00000
  H1 H 0.22616 0.30011 0.46119 1.00000
  H2 H 0.88017 0.33648 0.65448 1.00000
  H3 H 0.21106 0.67843 0.39956 1.00000
  H4 H 0.20618 0.30645 0.95359 1.00000
  H5 H 0.22241 0.85864 0.20593 1.00000
  H6 H 0.45804 0.15822 0.65413 1.00000
  H7 H 0.79716 0.35750 0.16619 1.00000
  H8 H 0.83560 0.83573 0.41980 1.00000
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