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FePd14W

Alexandria ALEX

Alex-ID: agm005776980 · Space group: P4/mmm (#123)

Basic Information

Formula
FePd14W
Alex-ID
agm005776980
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
242.95
ų
Cell a
5.5999
Å
Cell b
5.5999
Å
Cell c
7.7475
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FePd14W
Fe
1.00 · 6.3%
Pd
14.00 · 87.5%
W
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0315
eV/atom
Formation energy
-0.0691
eV/atom
Corrected total energy
-95.2207
eV
Raw total energy
-95.2207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
19.8268
Total magnetisation
-4.1410
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

FePd8 FePd5 Pd8W

Computed at

2023-07-18 17:56:38.970200

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: agm005776980).

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 agm005776980
data_agm005776980
_cell_length_a     5.59991
_cell_length_b     5.59991
_cell_length_c     7.74753
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00337
_cell_volume       242.95423
_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 0.37498 0.37498 0.50000 1.00000
  Pd1 Pd 0.87500 0.87500 0.00000 1.00000
  Pd2 Pd 0.37500 0.37500 0.00000 1.00000
  Pd3 Pd 0.87500 0.37501 0.50000 1.00000
  Pd4 Pd 0.87500 0.37500 0.00000 1.00000
  Pd5 Pd 0.37501 0.87500 0.50000 1.00000
  Pd6 Pd 0.37500 0.87500 0.00000 1.00000
  Pd7 Pd 0.62596 0.12404 0.25963 1.00000
  Pd8 Pd 0.62596 0.12404 0.74037 1.00000
  Pd9 Pd 0.12404 0.62596 0.25963 1.00000
  Pd10 Pd 0.12404 0.62596 0.74037 1.00000
  Pd11 Pd 0.62590 0.62590 0.25963 1.00000
  Pd12 Pd 0.62590 0.62590 0.74037 1.00000
  Pd13 Pd 0.12411 0.12411 0.25964 1.00000
  Pd14 Pd 0.12411 0.12411 0.74036 1.00000
  W1 W 0.87500 0.87500 0.50000 1.00000
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