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DyH4Pd2Rh

Alexandria ALEX

Alex-ID: agm007489376 · Space group: C2 (#5)

Basic Information

Formula
DyH4Pd2Rh
Alex-ID
agm007489376
Elements
4
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
81.37
ų
Cell a
5.2024
Å
Cell b
4.4038
Å
Cell c
4.4037
Å
α angle
91.44
°
β angle
114.48
°
γ angle
114.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyH4Pd2Rh
Dy
1.00 · 12.5%
H
4.00 · 50.0%
Pd
2.00 · 25.0%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0334
eV/atom
Formation energy
-0.5035
eV/atom
Corrected total energy
-39.3278
eV
Raw total energy
-39.3278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3961
eV
DOS at Fermi level
1.6202
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_40_spg121

Decomposition

DyH6PdRh2 Dy3H2Pd9 DyH6Rh HPd

Computed at

2024-12-05 06:49:06

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: agm007489376).

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 agm007489376
data_agm007489376
_cell_length_a     5.20238
_cell_length_b     4.40379
_cell_length_c     4.40367
_cell_angle_alpha  91.44174
_cell_angle_beta   114.47678
_cell_angle_gamma  114.24218
_cell_volume       81.37390
_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 0.50007 0.53687 0.03681 1.00000
  H1 H 0.08589 0.95776 0.44680 1.00000
  H2 H 0.59248 0.08057 0.15151 1.00000
  H3 H 0.40759 0.55902 0.48822 1.00000
  H4 H 0.91394 0.36125 0.87210 1.00000
  Pd1 Pd 0.49997 0.03517 0.53520 1.00000
  Pd2 Pd 0.00003 0.78981 0.78977 1.00000
  Rh1 Rh 0.00003 0.29249 0.29253 1.00000
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