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BaFeW2

Alexandria ALEX

Alex-ID: agm002829500 · Space group: I4_1/amd (#141)

Basic Information

Formula
BaFeW2
Alex-ID
agm002829500
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
211.39
ų
Cell a
5.1070
Å
Cell b
5.1070
Å
Cell c
8.8731
Å
α angle
73.27
°
β angle
73.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaFeW2
Ba
2.00 · 25.0%
W
4.00 · 50.0%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
1.4560
eV/atom
Formation energy
1.4431
eV/atom
Corrected total energy
-61.0390
eV
Raw total energy
-61.0390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.8142
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Fe7W6 Ba W

Computed at

2016-12-15 16:26:11

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: agm002829500).

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 agm002829500
data_agm002829500
_cell_length_a     5.10700
_cell_length_b     5.10700
_cell_length_c     8.87313
_cell_angle_alpha  73.27497
_cell_angle_beta   73.27497
_cell_angle_gamma  90.00000
_cell_volume       211.39098
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.75000 0.25000 0.50000 1.00000
  W1 W 0.37540 0.12500 0.25000 1.00000
  W2 W 0.37460 0.62500 0.25000 1.00000
  W3 W 0.37500 0.62460 0.75000 1.00000
  W4 W 0.87500 0.62540 0.75000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
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