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DyAlH6

Alexandria ALEX

Alex-ID: agm079193750 · Space group: P1 (#1)

Basic Information

Formula
DyAlH6
Alex-ID
agm079193750
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
77.17
ų
Cell a
3.6422
Å
Cell b
5.0541
Å
Cell c
5.9282
Å
α angle
128.70
°
β angle
109.63
°
γ angle
89.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyAlH6
Dy
1.00 · 12.5%
Al
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2282
eV/atom
Formation energy
-0.1876
eV/atom
Corrected total energy
-29.2885
eV
Raw total energy
-29.2885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5357
eV
DOS at Fermi level
0.8071
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_2201_spg1

Decomposition

AlH3 DyH3

Computed at

2025-06-26 13:57:01

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: agm079193750).

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 agm079193750
data_agm079193750
_cell_length_a     3.64218
_cell_length_b     5.05410
_cell_length_c     5.92822
_cell_angle_alpha  128.69659
_cell_angle_beta   109.63470
_cell_angle_gamma  89.46620
_cell_volume       77.16770
_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 0.55839 0.49547 0.78439 1.00000
  Al1 Al 0.91472 0.88556 0.51565 1.00000
  H1 H 0.37611 0.21703 0.26638 1.00000
  H2 H 0.02128 0.71981 0.71210 1.00000
  H3 H 0.27816 0.37229 0.30331 1.00000
  H4 H 0.76026 0.48164 0.15838 1.00000
  H5 H 0.47170 0.97149 0.61796 1.00000
  H6 H 0.11937 0.35672 0.89182 1.00000
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