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DyAsHPd3

Alexandria ALEX

Alex-ID: agm006837726 · Space group: P-1 (#2)

Basic Information

Formula
DyAsHPd3
Alex-ID
agm006837726
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
188.24
ų
Cell a
5.1970
Å
Cell b
5.3986
Å
Cell c
7.3809
Å
α angle
78.35
°
β angle
68.57
°
γ angle
81.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyAsHPd3
Dy
2.00 · 16.7%
As
2.00 · 16.7%
H
2.00 · 16.7%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0698
eV/atom
Formation energy
-0.6641
eV/atom
Corrected total energy
-64.1120
eV
Raw total energy
-64.1120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0264
eV
DOS at Fermi level
3.7034
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_390_spg11

Decomposition

Dy3As4Pd7 DyAsPd5 Dy(HPd)4 AsPd3

Computed at

2024-03-26 11:19:54.188359

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: agm006837726).

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 agm006837726
data_agm006837726
_cell_length_a     5.19699
_cell_length_b     5.39856
_cell_length_c     7.38095
_cell_angle_alpha  78.34888
_cell_angle_beta   68.56515
_cell_angle_gamma  81.78165
_cell_volume       188.24343
_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
  Dy1 Dy 0.77371 0.18938 0.72491 1.00000
  Dy2 Dy 0.22629 0.81062 0.27509 1.00000
  As1 As 0.68550 0.74979 0.60162 1.00000
  As2 As 0.31450 0.25021 0.39838 1.00000
  H1 H 0.90280 0.76692 0.08926 1.00000
  H2 H 0.09720 0.23308 0.91074 1.00000
  Pd1 Pd 0.73976 0.64116 0.93659 1.00000
  Pd2 Pd 0.75391 0.08650 0.13817 1.00000
  Pd3 Pd 0.26512 0.48429 0.67676 1.00000
  Pd4 Pd 0.73488 0.51571 0.32324 1.00000
  Pd5 Pd 0.24609 0.91350 0.86183 1.00000
  Pd6 Pd 0.26024 0.35884 0.06341 1.00000
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