Navigation

HEAS Data Platform · Materials Science Database

DyTi(H4Pd)2

Alexandria ALEX

Alex-ID: agm007404108 · Space group: P-1 (#2)

Basic Information

Formula
DyTi(H4Pd)2
Alex-ID
agm007404108
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
105.85
ų
Cell a
5.0559
Å
Cell b
5.9425
Å
Cell c
5.3582
Å
α angle
102.72
°
β angle
110.80
°
γ angle
123.62
°

Composition

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

Energy & Stability

Energy above hull
0.1471
eV/atom
Formation energy
-0.3070
eV/atom
Corrected total energy
-52.4865
eV
Raw total energy
-52.4864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0574
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

DyH3 H4Pd Dy(HPd)4 TiH2

Computed at

2025-05-27 08:51:50

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: agm007404108).

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 agm007404108
data_agm007404108
_cell_length_a     5.05589
_cell_length_b     5.94248
_cell_length_c     5.35818
_cell_angle_alpha  102.72119
_cell_angle_beta   110.79874
_cell_angle_gamma  123.61703
_cell_volume       105.84931
_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 0.00000 0.50000 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  H1 H 0.57825 0.83353 0.58438 1.00000
  H2 H 0.49131 0.38916 0.13543 1.00000
  H3 H 0.42175 0.16647 0.41562 1.00000
  H4 H 0.86131 0.05460 0.28315 1.00000
  H5 H 0.13869 0.94540 0.71685 1.00000
  H6 H 0.95111 0.31132 0.04264 1.00000
  H7 H 0.04889 0.68868 0.95736 1.00000
  H8 H 0.50869 0.61084 0.86457 1.00000
  Pd1 Pd 0.43474 0.67677 0.18156 1.00000
  Pd2 Pd 0.56526 0.32323 0.81844 1.00000
Get direct link