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DyH6IrPd2

Alexandria ALEX

Alex-ID: agm004970586 · Space group: Pnnm (#58)

Alexandria Database API

Basic Information

Formula
DyH6IrPd2
Alex-ID
agm004970586
Elements
4
Sites
20
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
187.03
ų
Cell a
4.5259
Å
Cell b
4.5934
Å
Cell c
8.9964
Å
α angle
90.00
°
β angle
89.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyH6IrPd2
Dy
2.00 · 10.0%
H
12.00 · 60.0%
Ir
2.00 · 10.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0976
eV/atom
Formation energy
-0.3991
eV/atom
Corrected total energy
-94.5602
eV
Raw total energy
-94.5602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0583
eV
DOS at Fermi level
0.9273
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1226_spg58

Decomposition

DyH6Ir HPd Dy2HPd6 Ir

Computed at

2022-07-23 13:53:02.775111

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: agm004970586).

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 agm004970586
data_agm004970586
_cell_length_a     4.52594
_cell_length_b     4.59336
_cell_length_c     8.99638
_cell_angle_alpha  90.00000
_cell_angle_beta   89.91827
_cell_angle_gamma  90.00000
_cell_volume       187.02788
_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 0.50000 0.00000 0.00000 1.00000
  Dy2 Dy 0.00000 0.50000 0.50000 1.00000
  H1 H 0.24660 0.63963 0.13275 1.00000
  H2 H 0.74660 0.86037 0.63275 1.00000
  H3 H 0.75340 0.36037 0.86725 1.00000
  H4 H 0.25340 0.13963 0.36725 1.00000
  H5 H 0.50092 0.67139 0.41293 1.00000
  H6 H 0.00092 0.82861 0.91293 1.00000
  H7 H 0.49908 0.32861 0.58707 1.00000
  H8 H 0.99908 0.17139 0.08707 1.00000
  H9 H 0.75324 0.64042 0.13277 1.00000
  H10 H 0.25324 0.85958 0.63277 1.00000
  H11 H 0.24676 0.35958 0.86723 1.00000
  H12 H 0.74676 0.14042 0.36723 1.00000
  Ir1 Ir 0.50000 0.00000 0.50000 1.00000
  Ir2 Ir 0.00000 0.50000 0.00000 1.00000
  Pd1 Pd 0.00026 0.92337 0.25189 1.00000
  Pd2 Pd 0.50026 0.57663 0.75189 1.00000
  Pd3 Pd 0.99974 0.07663 0.74811 1.00000
  Pd4 Pd 0.49974 0.42337 0.24811 1.00000
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