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FeCo2B

Alexandria ALEX

Alex-ID: agm005248796 · Space group: Pnma (#62)

Basic Information

Formula
FeCo2B
Alex-ID
agm005248796
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
152.56
ų
Cell a
4.4088
Å
Cell b
5.2534
Å
Cell c
6.5867
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeCo2B
Fe
4.00 · 25.0%
Co
8.00 · 50.0%
B
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-0.2066
eV/atom
Corrected total energy
-120.8569
eV
Raw total energy
-120.8569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
15.6713
Total magnetisation
18.6009
μB

Additional Information

Prototype ID

ABC2_50_spg62

Decomposition

FeCo CoB

Computed at

2023-05-07 00:32:12.613075

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: agm005248796).

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 agm005248796
data_agm005248796
_cell_length_a     4.40878
_cell_length_b     5.25343
_cell_length_c     6.58670
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       152.55594
_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 0.87129 0.52247 0.25000 1.00000
  Fe2 Fe 0.62871 0.02247 0.25000 1.00000
  Fe3 Fe 0.12871 0.47753 0.75000 1.00000
  Fe4 Fe 0.37129 0.97753 0.75000 1.00000
  Co1 Co 0.35147 0.68172 0.05601 1.00000
  Co2 Co 0.14853 0.18172 0.44399 1.00000
  Co3 Co 0.64853 0.31828 0.55601 1.00000
  Co4 Co 0.85147 0.81828 0.94399 1.00000
  Co5 Co 0.64853 0.31828 0.94399 1.00000
  Co6 Co 0.85147 0.81828 0.55601 1.00000
  Co7 Co 0.35147 0.68172 0.44399 1.00000
  Co8 Co 0.14853 0.18172 0.05601 1.00000
  B1 B 0.07860 0.88550 0.25000 1.00000
  B2 B 0.42140 0.38550 0.25000 1.00000
  B3 B 0.92140 0.11450 0.75000 1.00000
  B4 B 0.57860 0.61450 0.75000 1.00000
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