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Yb3Fe3Si2Pd

Alexandria ALEX

Alex-ID: agm002356331 · Space group: P-62m (#189)

Basic Information

Formula
Yb3Fe3Si2Pd
Alex-ID
agm002356331
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
164.98
ų
Cell a
4.5878
Å
Cell b
6.4439
Å
Cell c
6.4439
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb3Fe3Si2Pd
Si
2.00 · 22.2%
Yb
3.00 · 33.3%
Fe
3.00 · 33.3%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.3407
eV/atom
Formation energy
-0.1918
eV/atom
Corrected total energy
-47.7308
eV
Raw total energy
-47.7308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4274
Total magnetisation
8.0070
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Yb(FeSi)2 Yb2Pd Yb5Pd2 Fe3Si

Computed at

2019-02-09 04:44:20

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: agm002356331).

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 agm002356331
data_agm002356331
_cell_length_a     4.58783
_cell_length_b     6.44393
_cell_length_c     6.44393
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       164.98308
_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
  Si1 Si 0.50000 0.33333 0.66667 1.00000
  Si2 Si 0.50000 0.66667 0.33333 1.00000
  Yb1 Yb 0.00000 1.00000 0.57298 1.00000
  Yb2 Yb 0.00000 0.57298 0.00000 1.00000
  Yb3 Yb 0.00000 0.42702 0.42702 1.00000
  Fe1 Fe 0.50000 0.77907 0.77907 1.00000
  Fe2 Fe 0.50000 0.22093 1.00000 1.00000
  Fe3 Fe 0.50000 0.00000 0.22093 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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