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Y(AsPd3)2

Alexandria ALEX

Alex-ID: agm005657231 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Y(AsPd3)2
Alex-ID
agm005657231
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
164.03
ų
Cell a
4.2908
Å
Cell b
6.7088
Å
Cell c
6.7088
Å
α angle
66.84
°
β angle
71.37
°
γ angle
71.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(AsPd3)2
Y
1.00 · 11.1%
As
2.00 · 22.2%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1384
eV/atom
Formation energy
-0.4961
eV/atom
Corrected total energy
-51.3843
eV
Raw total energy
-51.3843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1773
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_666_spg71

Decomposition

YAsPd5 Y3As4Pd7 AsPd3

Computed at

2023-07-06 11:00:46.664117

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: agm005657231).

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 agm005657231
data_agm005657231
_cell_length_a     4.29079
_cell_length_b     6.70875
_cell_length_c     6.70875
_cell_angle_alpha  66.83569
_cell_angle_beta   71.37098
_cell_angle_gamma  71.37097
_cell_volume       164.03103
_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 1.00000 0.00000 0.00000 1.00000
  As1 As 0.30000 0.70000 0.70000 1.00000
  As2 As 0.70000 0.30000 0.30000 1.00000
  Pd1 Pd 0.17686 0.12975 0.51672 1.00000
  Pd2 Pd 0.82314 0.87025 0.48328 1.00000
  Pd3 Pd 0.82314 0.48328 0.87025 1.00000
  Pd4 Pd 0.50000 0.70606 0.29394 1.00000
  Pd5 Pd 0.50000 0.29394 0.70606 1.00000
  Pd6 Pd 0.17686 0.51672 0.12975 1.00000
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