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DyIn(H4Pd)2

Alexandria ALEX

Alex-ID: agm007404181 · Space group: P-1 (#2)

Basic Information

Formula
DyIn(H4Pd)2
Alex-ID
agm007404181
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
123.59
ų
Cell a
4.6640
Å
Cell b
4.4010
Å
Cell c
7.1806
Å
α angle
85.33
°
β angle
114.93
°
γ angle
111.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyIn(H4Pd)2
Dy
1.00 · 8.3%
In
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2101
eV/atom
Formation energy
-0.1636
eV/atom
Corrected total energy
-45.6401
eV
Raw total energy
-45.6401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2935
eV
DOS at Fermi level
1.2177
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_38_spg12

Decomposition

InHPd3 DyH3 InPd H2

Computed at

2025-05-28 04:07:18

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: agm007404181).

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 agm007404181
data_agm007404181
_cell_length_a     4.66396
_cell_length_b     4.40098
_cell_length_c     7.18062
_cell_angle_alpha  85.33385
_cell_angle_beta   114.93019
_cell_angle_gamma  111.80914
_cell_volume       123.59310
_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 0.50000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  H1 H 0.24308 0.87353 0.52640 1.00000
  H2 H 0.47622 0.32351 0.80368 1.00000
  H3 H 0.75692 0.12647 0.47360 1.00000
  H4 H 0.45629 0.53546 0.79946 1.00000
  H5 H 0.54371 0.46454 0.20054 1.00000
  H6 H 0.97847 0.54717 0.78731 1.00000
  H7 H 0.02153 0.45283 0.21269 1.00000
  H8 H 0.52378 0.67649 0.19632 1.00000
  Pd1 Pd 0.31465 0.88250 0.77611 1.00000
  Pd2 Pd 0.68535 0.11750 0.22389 1.00000
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