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La2Dy(AlH4)3

Alexandria ALEX

Alex-ID: agm006705348 · Space group: R-3m (#166)

Basic Information

Formula
La2Dy(AlH4)3
Alex-ID
agm006705348
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
182.36
ų
Cell a
6.2879
Å
Cell b
6.2879
Å
Cell c
6.2879
Å
α angle
61.67
°
β angle
61.67
°
γ angle
61.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Dy(AlH4)3
La
2.00 · 11.1%
Dy
1.00 · 5.6%
Al
3.00 · 16.7%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3339
eV/atom
Formation energy
-0.1750
eV/atom
Corrected total energy
-67.7222
eV
Raw total energy
-67.7222
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6879
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

LaH3 DyH3 LaAlH6 Al

Computed at

2024-02-23 06:17:55

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: agm006705348).

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 agm006705348
data_agm006705348
_cell_length_a     6.28787
_cell_length_b     6.28787
_cell_length_c     6.28787
_cell_angle_alpha  61.66700
_cell_angle_beta   61.66700
_cell_angle_gamma  61.66700
_cell_volume       182.36061
_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
  La1 La 0.38587 0.38587 0.38587 1.00000
  La2 La 0.61413 0.61413 0.61413 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.00000 1.00000
  H1 H 0.16909 0.66518 0.66518 1.00000
  H2 H 0.58849 0.12511 0.12511 1.00000
  H3 H 0.12511 0.12511 0.58849 1.00000
  H4 H 0.66518 0.66518 0.16909 1.00000
  H5 H 0.12511 0.58849 0.12511 1.00000
  H6 H 0.66518 0.16909 0.66518 1.00000
  H7 H 0.83091 0.33482 0.33482 1.00000
  H8 H 0.41151 0.87489 0.87489 1.00000
  H9 H 0.87489 0.87489 0.41151 1.00000
  H10 H 0.33482 0.33482 0.83091 1.00000
  H11 H 0.87489 0.41151 0.87489 1.00000
  H12 H 0.33482 0.83091 0.33482 1.00000
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