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FePW

Alexandria ALEX

Alex-ID: agm005693348 · Space group: P2_1/m (#11)

Basic Information

Formula
FePW
Alex-ID
agm005693348
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
220.42
ų
Cell a
3.7331
Å
Cell b
5.8473
Å
Cell c
10.0981
Å
α angle
89.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FePW
Fe
6.00 · 33.3%
P
6.00 · 33.3%
W
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
-0.4268
eV/atom
Corrected total energy
-168.6377
eV
Raw total energy
-168.6377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4045
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

ABC_268_spg11

Decomposition

FePW

Computed at

2023-06-18 06:18:41.523410

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: agm005693348).

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 agm005693348
data_agm005693348
_cell_length_a     3.73312
_cell_length_b     5.84726
_cell_length_c     10.09813
_cell_angle_alpha  89.65749
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       220.42323
_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 0.25000 0.98295 0.08857 1.00000
  Fe2 Fe 0.25000 0.86004 0.45700 1.00000
  Fe3 Fe 0.75000 0.63504 0.79045 1.00000
  Fe4 Fe 0.75000 0.13996 0.54300 1.00000
  Fe5 Fe 0.25000 0.36496 0.20955 1.00000
  Fe6 Fe 0.75000 0.01705 0.91143 1.00000
  P1 P 0.25000 0.76599 0.91409 1.00000
  P2 P 0.75000 0.26815 0.74946 1.00000
  P3 P 0.75000 0.76615 0.58229 1.00000
  P4 P 0.75000 0.23401 0.08591 1.00000
  P5 P 0.25000 0.23385 0.41771 1.00000
  P6 P 0.25000 0.73185 0.25054 1.00000
  W1 W 0.75000 0.53091 0.38220 1.00000
  W2 W 0.25000 0.97287 0.71280 1.00000
  W3 W 0.75000 0.02713 0.28720 1.00000
  W4 W 0.75000 0.65102 0.08027 1.00000
  W5 W 0.25000 0.46909 0.61780 1.00000
  W6 W 0.25000 0.34898 0.91973 1.00000
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