Navigation

HEAS Data Platform · Materials Science Database

FeCo2SnH8

Alexandria ALEX

Alex-ID: agm007194037 · Space group: Cm (#8)

Basic Information

Formula
FeCo2SnH8
Alex-ID
agm007194037
Elements
4
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
82.63
ų
Cell a
4.9116
Å
Cell b
4.9116
Å
Cell c
5.0478
Å
α angle
59.01
°
β angle
59.01
°
γ angle
56.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeCo2SnH8
Fe
1.00 · 8.3%
Co
2.00 · 16.7%
Sn
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1463
eV/atom
Formation energy
0.0973
eV/atom
Corrected total energy
-51.4629
eV
Raw total energy
-51.4629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
5.0487
Total magnetisation
1.3736
μB

Additional Information

Prototype ID

ABC2D8_1639_spg2

Decomposition

FeCo3H4 Co3(SnH3)2 FeH H2

Computed at

2024-03-26 08:07:55.121491

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: agm007194037).

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 agm007194037
data_agm007194037
_cell_length_a     4.91162
_cell_length_b     4.91162
_cell_length_c     5.04778
_cell_angle_alpha  59.00568
_cell_angle_beta   59.00568
_cell_angle_gamma  56.82721
_cell_volume       82.63045
_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 0.99440 0.99440 0.95804 1.00000
  Co1 Co 0.66452 0.66452 0.96789 1.00000
  Co2 Co 0.29823 0.29823 0.10017 1.00000
  Sn1 Sn 0.61885 0.61885 0.50708 1.00000
  H1 H 0.82003 0.82003 0.58448 1.00000
  H2 H 0.04841 0.66804 0.87208 1.00000
  H3 H 0.14416 0.14416 0.52553 1.00000
  H4 H 0.62835 0.24304 0.17807 1.00000
  H5 H 0.24304 0.62835 0.17807 1.00000
  H6 H 0.34055 0.03542 0.87693 1.00000
  H7 H 0.66804 0.04841 0.87208 1.00000
  H8 H 0.03542 0.34055 0.87693 1.00000
Get direct link