Navigation

HEAS Data Platform · Materials Science Database

Fe11Co

Alexandria ALEX

Alex-ID: agm014040909 · Space group: Immm (#71)

Basic Information

Formula
Fe11Co
Alex-ID
agm014040909
Elements
2
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
137.64
ų
Cell a
6.1929
Å
Cell b
6.1929
Å
Cell c
6.1929
Å
α angle
142.14
°
β angle
99.13
°
γ angle
92.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe11Co
Fe
11.00 · 91.7%
Co
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-0.0095
eV/atom
Corrected total energy
-100.3278
eV
Raw total energy
-100.3277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
10.9174
Total magnetisation
27.5007
μB

Additional Information

Prototype ID

AB11_73_spg71

Decomposition

Fe4Co Fe

Computed at

2024-11-14 14:48:49.004124

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: agm014040909).

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 agm014040909
data_agm014040909
_cell_length_a     6.19291
_cell_length_b     6.19291
_cell_length_c     6.19291
_cell_angle_alpha  142.14017
_cell_angle_beta   99.12508
_cell_angle_gamma  92.97471
_cell_volume       137.63921
_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 0.83427 0.83427 0.00000 1.00000
  Fe2 Fe 0.66598 0.16598 0.50000 1.00000
  Fe3 Fe 0.50000 0.50000 0.00000 1.00000
  Fe4 Fe 0.33402 0.83402 0.50000 1.00000
  Fe5 Fe 0.16573 0.16573 0.00000 1.00000
  Fe6 Fe 0.41569 0.66623 0.74945 1.00000
  Fe7 Fe 0.91678 0.66623 0.25055 1.00000
  Fe8 Fe 0.25074 0.00000 0.25074 1.00000
  Fe9 Fe 0.74926 0.00000 0.74926 1.00000
  Fe10 Fe 0.08322 0.33377 0.74945 1.00000
  Fe11 Fe 0.58431 0.33377 0.25055 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
Get direct link