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Dy5Al4H

Alexandria ALEX

Alex-ID: agm006495084 · Space group: P1 (#1)

Basic Information

Formula
Dy5Al4H
Alex-ID
agm006495084
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
227.65
ų
Cell a
5.6427
Å
Cell b
6.0892
Å
Cell c
7.3417
Å
α angle
88.03
°
β angle
108.97
°
γ angle
106.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5Al4H
Dy
5.00 · 50.0%
Al
4.00 · 40.0%
H
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1856
eV/atom
Formation energy
-0.2672
eV/atom
Corrected total energy
-43.9128
eV
Raw total energy
-43.9128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0533
eV
DOS at Fermi level
7.8057
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_3_spg79

Decomposition

DyAl Dy2Al DyH2

Computed at

2024-06-24 12:09:14.713019

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: agm006495084).

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 agm006495084
data_agm006495084
_cell_length_a     5.64272
_cell_length_b     6.08915
_cell_length_c     7.34168
_cell_angle_alpha  88.03175
_cell_angle_beta   108.97044
_cell_angle_gamma  106.97498
_cell_volume       227.64921
_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 0.83168 0.86424 0.65332 1.00000
  Dy2 Dy 0.86872 0.61879 0.11234 1.00000
  Dy3 Dy 0.12985 0.38266 0.88539 1.00000
  Dy4 Dy 0.15217 0.13909 0.34576 1.00000
  Dy5 Dy 0.47902 0.00096 0.00211 1.00000
  Al1 Al 0.22997 0.67010 0.55619 1.00000
  Al2 Al 0.44621 0.62830 0.28006 1.00000
  Al3 Al 0.55055 0.36533 0.71850 1.00000
  Al4 Al 0.75710 0.33017 0.44014 1.00000
  H1 H 0.06502 0.00036 0.00619 1.00000
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