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Fe5Co6Ge

Alexandria ALEX

Alex-ID: agm064636638 · Space group: Cmmm (#65)

Basic Information

Formula
Fe5Co6Ge
Alex-ID
agm064636638
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
139.37
ų
Cell a
6.3945
Å
Cell b
6.3945
Å
Cell c
5.6914
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5Co6Ge
Fe
5.00 · 41.7%
Co
6.00 · 50.0%
Ge
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-0.0809
eV/atom
Corrected total energy
-90.6439
eV
Raw total energy
-90.6439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
7.6940
Total magnetisation
23.7204
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

FeCo Fe3Co4Ge

Computed at

2024-12-26 12:12:13

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: agm064636638).

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 agm064636638
data_agm064636638
_cell_length_a     6.39449
_cell_length_b     6.39449
_cell_length_c     5.69139
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.20990
_cell_volume       139.37141
_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 0.83251 0.16749 0.50000 1.00000
  Fe2 Fe 0.16846 0.83154 0.00000 1.00000
  Fe3 Fe 0.50000 0.50000 0.50000 1.00000
  Fe4 Fe 0.83154 0.16846 0.00000 1.00000
  Fe5 Fe 0.16749 0.83251 0.50000 1.00000
  Co1 Co 0.66732 0.33268 0.74833 1.00000
  Co2 Co 0.66732 0.33268 0.25167 1.00000
  Co3 Co 0.00000 0.00000 0.25134 1.00000
  Co4 Co 0.00000 0.00000 0.74866 1.00000
  Co5 Co 0.33268 0.66732 0.74833 1.00000
  Co6 Co 0.33268 0.66732 0.25167 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
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