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Fe2CoSn2

Alexandria ALEX

Alex-ID: agm002976005 · Space group: P4/mbm (#127)

Basic Information

Formula
Fe2CoSn2
Alex-ID
agm002976005
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
164.31
ų
Cell a
6.3531
Å
Cell b
6.3531
Å
Cell c
4.0709
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2CoSn2
Co
2.00 · 20.0%
Sn
4.00 · 40.0%
Fe
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3323
eV/atom
Formation energy
0.2901
eV/atom
Corrected total energy
-61.2086
eV
Raw total energy
-61.2086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3683
Total magnetisation
12.0851
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

CoSn2 Fe

Computed at

2017-07-02 07:28:03

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: agm002976005).

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 agm002976005
data_agm002976005
_cell_length_a     6.35306
_cell_length_b     6.35306
_cell_length_c     4.07094
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       164.30841
_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
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.17495 0.67495 0.50000 1.00000
  Sn2 Sn 0.67495 0.82505 0.50000 1.00000
  Sn3 Sn 0.82505 0.32505 0.50000 1.00000
  Sn4 Sn 0.32505 0.17495 0.50000 1.00000
  Fe1 Fe 0.36543 0.86543 0.00000 1.00000
  Fe2 Fe 0.86543 0.63457 0.00000 1.00000
  Fe3 Fe 0.63457 0.13457 0.00000 1.00000
  Fe4 Fe 0.13457 0.36543 0.00000 1.00000
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