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Y2(H3Pd)3

Alexandria ALEX

Alex-ID: agm006191850 · Space group: C2/m (#12)

Basic Information

Formula
Y2(H3Pd)3
Alex-ID
agm006191850
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
138.54
ų
Cell a
9.7715
Å
Cell b
8.2948
Å
Cell c
6.1323
Å
α angle
96.33
°
β angle
97.47
°
γ angle
158.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2(H3Pd)3
Y
2.00 · 14.3%
Pd
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0530
eV/atom
Formation energy
-0.4435
eV/atom
Corrected total energy
-63.8716
eV
Raw total energy
-63.8716
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2024
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_801_spg12

Decomposition

H4Pd YH4Pd3 YH3

Computed at

2024-02-02 13:15:42

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: agm006191850).

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 agm006191850
data_agm006191850
_cell_length_a     9.77147
_cell_length_b     8.29478
_cell_length_c     6.13235
_cell_angle_alpha  96.33042
_cell_angle_beta   97.46826
_cell_angle_gamma  158.57560
_cell_volume       138.54008
_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 0.47860 0.74958 0.80768 1.00000
  Y2 Y 0.59274 0.32174 0.19225 1.00000
  Pd1 Pd 0.56179 0.92858 0.34118 1.00000
  Pd2 Pd 0.03574 0.03572 0.00004 1.00000
  Pd3 Pd 0.50960 0.14278 0.65877 1.00000
  H1 H 0.25223 0.15856 0.26354 1.00000
  H2 H 0.08583 0.46092 0.36144 1.00000
  H3 H 0.28052 0.70949 0.03137 1.00000
  H4 H 0.98565 0.61063 0.63855 1.00000
  H5 H 0.66924 0.88917 0.52385 1.00000
  H6 H 0.40211 0.18216 0.47609 1.00000
  H7 H 0.81934 0.91302 0.73660 1.00000
  H8 H 0.79079 0.36180 0.96854 1.00000
  H9 H 0.53583 0.53584 0.00010 1.00000
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