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Y(As2Pd3)2

Alexandria ALEX

Alex-ID: agm003662792 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
Y(As2Pd3)2
Alex-ID
agm003662792
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
190.50
ų
Cell a
3.9985
Å
Cell b
7.4170
Å
Cell c
7.4170
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(As2Pd3)2
Y
1.00 · 9.1%
As
4.00 · 36.4%
Pd
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0293
eV/atom
Formation energy
-0.5667
eV/atom
Corrected total energy
-62.4516
eV
Raw total energy
-62.4516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2643
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_3_spg187

Decomposition

Y3As4Pd7 As2Pd AsPd2

Computed at

2022-04-08 10:18:32.157929

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: agm003662792).

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 agm003662792
data_agm003662792
_cell_length_a     3.99845
_cell_length_b     7.41705
_cell_length_c     7.41705
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       190.49546
_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 0.00000 0.00000 0.00000 1.00000
  As1 As 0.50000 0.81294 0.62587 1.00000
  As2 As 0.50000 0.37413 0.18706 1.00000
  As3 As 0.50000 0.81294 0.18706 1.00000
  As4 As 0.00000 0.33333 0.66667 1.00000
  Pd1 Pd 0.00000 0.53520 0.07040 1.00000
  Pd2 Pd 0.50000 0.60759 0.80379 1.00000
  Pd3 Pd 0.00000 0.53520 0.46480 1.00000
  Pd4 Pd 0.00000 0.92960 0.46480 1.00000
  Pd5 Pd 0.50000 0.19621 0.80379 1.00000
  Pd6 Pd 0.50000 0.19621 0.39241 1.00000
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