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Y2HfPd3

Alexandria ALEX

Alex-ID: agm017033016 · Space group: C2/m (#12)

Basic Information

Formula
Y2HfPd3
Alex-ID
agm017033016
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
254.80
ų
Cell a
7.1583
Å
Cell b
7.1583
Å
Cell c
11.3774
Å
α angle
66.36
°
β angle
113.64
°
γ angle
151.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2HfPd3
Y
4.00 · 33.3%
Hf
2.00 · 16.7%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0321
eV/atom
Formation energy
-0.8033
eV/atom
Corrected total energy
-86.5562
eV
Raw total energy
-86.5562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0889
eV
DOS at Fermi level
8.2919
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5601_spg12

Decomposition

HfPd YPd

Computed at

2025-04-15 10:47:59

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: agm017033016).

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 agm017033016
data_agm017033016
_cell_length_a     7.15831
_cell_length_b     7.15831
_cell_length_c     11.37739
_cell_angle_alpha  66.36369
_cell_angle_beta   113.63631
_cell_angle_gamma  151.30886
_cell_volume       254.79670
_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 0.96116 0.03884 0.81840 1.00000
  Y2 Y 0.03884 0.96116 0.18160 1.00000
  Y3 Y 0.70417 0.29583 0.83843 1.00000
  Y4 Y 0.29583 0.70417 0.16157 1.00000
  Hf1 Hf 0.37088 0.62912 0.50724 1.00000
  Hf2 Hf 0.62912 0.37088 0.49276 1.00000
  Pd1 Pd 0.05065 0.94935 0.63189 1.00000
  Pd2 Pd 0.94935 0.05065 0.36811 1.00000
  Pd3 Pd 0.61358 0.38642 0.02893 1.00000
  Pd4 Pd 0.38642 0.61358 0.97107 1.00000
  Pd5 Pd 0.72860 0.27140 0.32991 1.00000
  Pd6 Pd 0.27140 0.72860 0.67009 1.00000
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