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FeBW2

Alexandria ALEX

Alex-ID: agm005708596 · Space group: C2/c (#15)

Basic Information

Formula
FeBW2
Alex-ID
agm005708596
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
104.40
ų
Cell a
4.3708
Å
Cell b
4.7074
Å
Cell c
6.3755
Å
α angle
66.30
°
β angle
69.95
°
γ angle
62.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeBW2
Fe
2.00 · 25.0%
B
2.00 · 25.0%
W
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5939
eV/atom
Formation energy
0.3190
eV/atom
Corrected total energy
-79.5408
eV
Raw total energy
-79.5408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
5.9727
Total magnetisation
2.9026
μB

Additional Information

Prototype ID

ABC2_9027_spg15

Decomposition

Fe7W6 Fe(BW)2 W

Computed at

2023-07-11 19:44:12.415618

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: agm005708596).

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 agm005708596
data_agm005708596
_cell_length_a     4.37077
_cell_length_b     4.70744
_cell_length_c     6.37551
_cell_angle_alpha  66.30349
_cell_angle_beta   69.95378
_cell_angle_gamma  62.33892
_cell_volume       104.39719
_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 0.69960 0.25000 0.75000 1.00000
  Fe2 Fe 0.30040 0.75000 0.25000 1.00000
  B1 B 0.78374 0.75000 0.25000 1.00000
  B2 B 0.21626 0.25000 0.75000 1.00000
  W1 W 0.21606 0.20707 0.40125 1.00000
  W2 W 0.78394 0.79293 0.59875 1.00000
  W3 W 0.17562 0.70707 0.90125 1.00000
  W4 W 0.82438 0.29293 0.09875 1.00000
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