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DyAl2H9

Alexandria ALEX

Alex-ID: agm101644232 · Space group: P1 (#1)

Basic Information

Formula
DyAl2H9
Alex-ID
agm101644232
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
116.71
ų
Cell a
3.5083
Å
Cell b
6.5347
Å
Cell c
5.1399
Å
α angle
97.93
°
β angle
90.19
°
γ angle
90.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyAl2H9
Dy
1.00 · 8.3%
Al
2.00 · 16.7%
H
9.00 · 75.0%

Energy & Stability

Energy above hull
0.1360
eV/atom
Formation energy
-0.1809
eV/atom
Corrected total energy
-43.4232
eV
Raw total energy
-43.4232
eV

Electronic Structure

Indirect band gap
2.2752
eV
Direct band gap
2.9070
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_674_spg1

Decomposition

AlH3 DyH3

Computed at

2025-05-27 09:40:05

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: agm101644232).

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 agm101644232
data_agm101644232
_cell_length_a     3.50831
_cell_length_b     6.53467
_cell_length_c     5.13991
_cell_angle_alpha  97.92860
_cell_angle_beta   90.19355
_cell_angle_gamma  90.38403
_cell_volume       116.70557
_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 0.00505 0.83376 0.78053 1.00000
  Al1 Al 0.03134 0.34363 0.65345 1.00000
  Al2 Al 0.35785 0.62189 0.21737 1.00000
  H1 H 0.50405 0.02458 0.89787 1.00000
  H2 H 0.00875 0.50069 0.93686 1.00000
  H3 H 0.01531 0.55171 0.48347 1.00000
  H4 H 0.50776 0.69639 0.92891 1.00000
  H5 H 0.00572 0.80138 0.19738 1.00000
  H6 H 0.50309 0.77952 0.49991 1.00000
  H7 H 0.52621 0.39456 0.20390 1.00000
  H8 H 0.01005 0.09791 0.54963 1.00000
  H9 H 0.52480 0.35397 0.65071 1.00000
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