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Y4FePd

Alexandria ALEX

Alex-ID: agm005804108 · Space group: C2/c (#15)

Basic Information

Formula
Y4FePd
Alex-ID
agm005804108
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
302.90
ų
Cell a
6.2173
Å
Cell b
7.8708
Å
Cell c
7.8708
Å
α angle
111.26
°
β angle
107.63
°
γ angle
107.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4FePd
Y
8.00 · 66.7%
Fe
2.00 · 16.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0559
eV/atom
Formation energy
-0.2765
eV/atom
Corrected total energy
-82.3337
eV
Raw total energy
-82.3337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
13.7472
Total magnetisation
-0.0037
μB

Additional Information

Prototype ID

ABC4_1356_spg15

Decomposition

Y3Pd YFe2 Y

Computed at

2023-07-28 06:23:50.738039

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: agm005804108).

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 agm005804108
data_agm005804108
_cell_length_a     6.21731
_cell_length_b     7.87077
_cell_length_c     7.87077
_cell_angle_alpha  111.26483
_cell_angle_beta   107.62952
_cell_angle_gamma  107.62954
_cell_volume       302.90064
_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
  Y1 Y 0.79134 0.64727 0.77413 1.00000
  Y2 Y 0.09350 0.94577 0.29552 1.00000
  Y3 Y 0.70866 0.22587 0.35273 1.00000
  Y4 Y 0.40650 0.70448 0.05423 1.00000
  Y5 Y 0.59350 0.29552 0.94577 1.00000
  Y6 Y 0.29134 0.77413 0.64727 1.00000
  Y7 Y 0.90650 0.05423 0.70448 1.00000
  Y8 Y 0.20866 0.35273 0.22587 1.00000
  Fe1 Fe 0.25000 0.00221 0.99779 1.00000
  Fe2 Fe 0.75000 0.99779 0.00221 1.00000
  Pd1 Pd 0.75000 0.63564 0.36436 1.00000
  Pd2 Pd 0.25000 0.36436 0.63564 1.00000
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