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DyH4Ir2Pd

Alexandria ALEX

Alex-ID: agm007126259 · Space group: P1 (#1)

Basic Information

Formula
DyH4Ir2Pd
Alex-ID
agm007126259
Elements
4
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
83.56
ų
Cell a
5.5090
Å
Cell b
4.3651
Å
Cell c
4.3870
Å
α angle
96.12
°
β angle
114.26
°
γ angle
113.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyH4Ir2Pd
Dy
1.00 · 12.5%
H
4.00 · 50.0%
Ir
2.00 · 25.0%
Pd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2338
eV/atom
Formation energy
-0.3132
eV/atom
Corrected total energy
-42.9835
eV
Raw total energy
-42.9835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5836
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_952_spg1

Decomposition

DyIr2 DyH6Ir Dy2HPd6 Ir

Computed at

2024-05-29 06:41:07.064330

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: agm007126259).

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 agm007126259
data_agm007126259
_cell_length_a     5.50897
_cell_length_b     4.36512
_cell_length_c     4.38697
_cell_angle_alpha  96.12302
_cell_angle_beta   114.25891
_cell_angle_gamma  113.39487
_cell_volume       83.55782
_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 0.33808 0.74049 0.55614 1.00000
  H1 H 0.56291 0.42659 0.93186 1.00000
  H2 H 0.57426 0.12328 0.30180 1.00000
  H3 H 0.05043 0.29966 0.67773 1.00000
  H4 H 0.91176 0.22887 0.03477 1.00000
  Ir1 Ir 0.83074 0.46874 0.75865 1.00000
  Ir2 Ir 0.28484 0.20573 0.05696 1.00000
  Pd1 Pd 0.83403 0.89369 0.29504 1.00000
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