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Fe2BW

Alexandria ALEX

Alex-ID: agm005772829 · Space group: Cmcm (#63)

Basic Information

Formula
Fe2BW
Alex-ID
agm005772829
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
84.35
ų
Cell a
3.0251
Å
Cell b
4.5213
Å
Cell c
6.5444
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2BW
Fe
4.00 · 50.0%
B
2.00 · 25.0%
W
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-0.2720
eV/atom
Corrected total energy
-75.2881
eV
Raw total energy
-75.2881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
5.9337
Total magnetisation
4.7189
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

FeBW Fe21(B3W)2 Fe2W

Computed at

2023-07-14 15:13:32.604314

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: agm005772829).

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 agm005772829
data_agm005772829
_cell_length_a     3.02508
_cell_length_b     4.52133
_cell_length_c     6.54440
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.55160
_cell_volume       84.34905
_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 0.35577 0.71123 0.55595 1.00000
  Fe2 Fe 0.64423 0.28877 0.44405 1.00000
  Fe3 Fe 0.35577 0.71123 0.94405 1.00000
  Fe4 Fe 0.64423 0.28877 0.05595 1.00000
  B1 B 0.77014 0.54019 0.75000 1.00000
  B2 B 0.22986 0.45981 0.25000 1.00000
  W1 W 0.94047 0.88057 0.25000 1.00000
  W2 W 0.05953 0.11943 0.75000 1.00000
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