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FeCoSn6

Alexandria ALEX

Alex-ID: agm005801985 · Space group: C2/m (#12)

Basic Information

Formula
FeCoSn6
Alex-ID
agm005801985
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
409.54
ų
Cell a
8.0192
Å
Cell b
8.0192
Å
Cell c
8.1908
Å
α angle
110.85
°
β angle
108.61
°
γ angle
108.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeCoSn6
Fe
2.00 · 12.5%
Co
2.00 · 12.5%
Sn
12.00 · 75.0%

Energy & Stability

Energy above hull
0.1432
eV/atom
Formation energy
0.1161
eV/atom
Corrected total energy
-77.3487
eV
Raw total energy
-77.3487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
9.8052
Total magnetisation
3.2298
μB

Additional Information

Prototype ID

ABC6_89_spg12

Decomposition

CoSn3 Sn FeSn

Computed at

2023-07-24 22:15:44.570119

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: agm005801985).

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 agm005801985
data_agm005801985
_cell_length_a     8.01923
_cell_length_b     8.01924
_cell_length_c     8.19078
_cell_angle_alpha  110.85035
_cell_angle_beta   108.61120
_cell_angle_gamma  108.08853
_cell_volume       409.54107
_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 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.17769 0.67434 0.85203 1.00000
  Sn2 Sn 0.82231 0.32566 0.14797 1.00000
  Sn3 Sn 0.82251 0.67079 0.49330 1.00000
  Sn4 Sn 0.17749 0.32921 0.50670 1.00000
  Sn5 Sn 0.83713 0.15959 0.67766 1.00000
  Sn6 Sn 0.16287 0.84041 0.32234 1.00000
  Sn7 Sn 0.51806 0.84052 0.67766 1.00000
  Sn8 Sn 0.48194 0.15948 0.32234 1.00000
  Sn9 Sn 0.72440 0.90291 0.18618 1.00000
  Sn10 Sn 0.27560 0.09709 0.81382 1.00000
  Sn11 Sn 0.71672 0.53822 0.81382 1.00000
  Sn12 Sn 0.28328 0.46178 0.18618 1.00000
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