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Fe4CoB2P

Alexandria ALEX

Alex-ID: agm005290211 · Space group: I4/mcm (#140)

Basic Information

Formula
Fe4CoB2P
Alex-ID
agm005290211
Elements
4
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
149.81
ų
Cell a
6.4723
Å
Cell b
6.4723
Å
Cell c
6.4723
Å
α angle
131.29
°
β angle
131.29
°
γ angle
71.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe4CoB2P
Fe
8.00 · 50.0%
Co
2.00 · 12.5%
B
4.00 · 25.0%
P
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0369
eV/atom
Formation energy
-0.3767
eV/atom
Corrected total energy
-125.5051
eV
Raw total energy
-125.5051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
13.1078
Total magnetisation
13.2796
μB

Additional Information

Prototype ID

ABC2D4_848_spg140

Decomposition

FeCoP Fe2B FeB

Computed at

2023-05-07 00:27:23.373490

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: agm005290211).

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 agm005290211
data_agm005290211
_cell_length_a     6.47234
_cell_length_b     6.47234
_cell_length_c     6.47234
_cell_angle_alpha  131.29277
_cell_angle_beta   131.29277
_cell_angle_gamma  71.34834
_cell_volume       149.81405
_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 0.52873 0.02873 0.83865 1.00000
  Fe2 Fe 0.19008 0.69008 0.16135 1.00000
  Fe3 Fe 0.02873 0.19008 0.50000 1.00000
  Fe4 Fe 0.69008 0.52873 0.50000 1.00000
  Fe5 Fe 0.47127 0.97127 0.16135 1.00000
  Fe6 Fe 0.80992 0.30992 0.83865 1.00000
  Fe7 Fe 0.97127 0.80992 0.50000 1.00000
  Fe8 Fe 0.30992 0.47127 0.50000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  B1 B 0.87873 0.37873 0.25746 1.00000
  B2 B 0.12127 0.62127 0.74254 1.00000
  B3 B 0.37873 0.12127 0.50000 1.00000
  B4 B 0.62127 0.87873 0.50000 1.00000
  P1 P 0.25000 0.25000 0.00000 1.00000
  P2 P 0.75000 0.75000 0.00000 1.00000
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