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DyAl4O8

Alexandria ALEX

Alex-ID: agm097940982 · Space group: P-3m1 (#164)

Basic Information

Formula
DyAl4O8
Alex-ID
agm097940982
Elements
3
Sites
13
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
154.92
ų
Cell a
5.6854
Å
Cell b
5.6854
Å
Cell c
5.5342
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyAl4O8
Dy
1.00 · 7.7%
Al
4.00 · 30.8%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2057
eV/atom
Formation energy
-3.2398
eV/atom
Corrected total energy
-101.3690
eV
Raw total energy
-95.7507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8604
Total magnetisation
1.0293
μB

Additional Information

Prototype ID

AB4C8_84_spg12

Decomposition

Dy3Al5O12 DyO5 Al2O3

Computed at

2025-06-17 20:03:42

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: agm097940982).

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 agm097940982
data_agm097940982
_cell_length_a     5.68543
_cell_length_b     5.68543
_cell_length_c     5.53424
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       154.92302
_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 0.00000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.00000 1.00000
  Al4 Al 0.50000 0.50000 0.00000 1.00000
  O1 O 0.16039 0.32078 0.81045 1.00000
  O2 O 0.16039 0.83961 0.81045 1.00000
  O3 O 0.66667 0.33333 0.84546 1.00000
  O4 O 0.67922 0.83961 0.81045 1.00000
  O5 O 0.32078 0.16039 0.18955 1.00000
  O6 O 0.33333 0.66667 0.15454 1.00000
  O7 O 0.83961 0.16039 0.18955 1.00000
  O8 O 0.83961 0.67922 0.18955 1.00000
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