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Fe2Co3Si

Alexandria ALEX

Alex-ID: agm005707904 · Space group: Cmmm (#65)

Basic Information

Formula
Fe2Co3Si
Alex-ID
agm005707904
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
67.45
ų
Cell a
2.8367
Å
Cell b
3.9719
Å
Cell c
6.3069
Å
α angle
108.35
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Co3Si
Fe
2.00 · 33.3%
Co
3.00 · 50.0%
Si
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
-0.2154
eV/atom
Corrected total energy
-45.0122
eV
Raw total energy
-45.0122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
3.6397
Total magnetisation
9.7301
μB

Additional Information

Prototype ID

AB2C3_570_spg65

Decomposition

Co2Si Fe4Co3 Fe3Co3Si2

Computed at

2023-08-24 23:44:34.193836

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: agm005707904).

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 agm005707904
data_agm005707904
_cell_length_a     2.83673
_cell_length_b     3.97195
_cell_length_c     6.30690
_cell_angle_alpha  108.35407
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       67.44709
_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 0.33106 0.66211 1.00000
  Fe2 Fe 0.00000 0.66894 0.33789 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.50000 0.83810 0.67619 1.00000
  Co3 Co 0.50000 0.16190 0.32381 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
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