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HEAS Data Platform · Materials Science Database

Fe5B2P

Alexandria ALEX

Alex-ID: agm003220091 · Space group: I4/mcm (#140)

Basic Information

Formula
Fe5B2P
Alex-ID
agm003220091
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
152.30
ų
Cell a
6.4249
Å
Cell b
6.4249
Å
Cell c
6.4249
Å
α angle
129.91
°
β angle
129.91
°
γ angle
73.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5B2P
Fe
10.00 · 62.5%
B
4.00 · 25.0%
P
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-0.3853
eV/atom
Corrected total energy
-128.3215
eV
Raw total energy
-128.3215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
14.0311
Total magnetisation
16.8889
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

Fe2B Fe2P FeB

Computed at

2021-12-06 04:22:59.935205

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: agm003220091).

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 agm003220091
data_agm003220091
_cell_length_a     6.42493
_cell_length_b     6.42493
_cell_length_c     6.42493
_cell_angle_alpha  129.90644
_cell_angle_beta   129.90644
_cell_angle_gamma  73.55638
_cell_volume       152.29668
_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 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.30977 0.46782 0.50000 1.00000
  Fe3 Fe 0.80977 0.30977 0.84195 1.00000
  Fe4 Fe 0.69023 0.53218 0.50000 1.00000
  Fe5 Fe 0.03218 0.19023 0.50000 1.00000
  Fe6 Fe 0.53218 0.03218 0.84195 1.00000
  Fe7 Fe 0.19023 0.69023 0.15805 1.00000
  Fe8 Fe 0.46782 0.96782 0.15805 1.00000
  Fe9 Fe 0.00000 0.00000 0.00000 1.00000
  Fe10 Fe 0.96782 0.80977 0.50000 1.00000
  B1 B 0.88118 0.38118 0.26236 1.00000
  B2 B 0.38118 0.11882 0.50000 1.00000
  B3 B 0.11882 0.61882 0.73764 1.00000
  B4 B 0.61882 0.88118 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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