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DyH7Pd2

Alexandria ALEX

Alex-ID: agm083200833 · Space group: P1 (#1)

Basic Information

Formula
DyH7Pd2
Alex-ID
agm083200833
Elements
3
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
184.13
ų
Cell a
3.5316
Å
Cell b
4.2863
Å
Cell c
12.4507
Å
α angle
97.23
°
β angle
99.77
°
γ angle
90.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyH7Pd2
Dy
2.00 · 10.0%
H
14.00 · 70.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1261
eV/atom
Formation energy
-0.2458
eV/atom
Corrected total energy
-80.2506
eV
Raw total energy
-80.2506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2354
eV
DOS at Fermi level
2.8456
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1999_spg63

Decomposition

H4Pd Dy(HPd)4 DyH3

Computed at

2025-05-27 06:13:39

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: agm083200833).

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 agm083200833
data_agm083200833
_cell_length_a     3.53163
_cell_length_b     4.28627
_cell_length_c     12.45075
_cell_angle_alpha  97.22781
_cell_angle_beta   99.76832
_cell_angle_gamma  90.92668
_cell_volume       184.12918
_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 0.08247 0.92997 0.00407 1.00000
  Dy2 Dy 0.37202 0.62812 0.49660 1.00000
  H1 H 0.16246 0.45715 0.13816 1.00000
  H2 H 0.02509 0.39701 0.89563 1.00000
  H3 H 0.63072 0.82134 0.08856 1.00000
  H4 H 0.59064 0.29003 0.00451 1.00000
  H5 H 0.43761 0.14594 0.58776 1.00000
  H6 H 0.28989 0.03111 0.35278 1.00000
  H7 H 0.93697 0.60910 0.60640 1.00000
  H8 H 0.82290 0.41710 0.41951 1.00000
  H9 H 0.71001 0.16545 0.21985 1.00000
  H10 H 0.29778 0.48104 0.73393 1.00000
  H11 H 0.74905 0.68349 0.28279 1.00000
  H12 H 0.68959 0.06969 0.76400 1.00000
  H13 H 0.86911 0.91023 0.47716 1.00000
  H14 H 0.51483 0.79135 0.90033 1.00000
  Pd1 Pd 0.78915 0.04650 0.35063 1.00000
  Pd2 Pd 0.86008 0.28325 0.67169 1.00000
  Pd3 Pd 0.50154 0.36752 0.85848 1.00000
  Pd4 Pd 0.66809 0.47461 0.14716 1.00000
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