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NdDyAl2O6

Alexandria ALEX

Alex-ID: agm059013365 · Space group: Imm2 (#44)

Basic Information

Formula
NdDyAl2O6
Alex-ID
agm059013365
Elements
4
Sites
10
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
106.37
ų
Cell a
5.3196
Å
Cell b
5.3196
Å
Cell c
5.2942
Å
α angle
60.16
°
β angle
119.84
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDyAl2O6
Nd
1.00 · 10.0%
Dy
1.00 · 10.0%
Al
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0246
eV/atom
Formation energy
-3.6945
eV/atom
Corrected total energy
-83.5612
eV
Raw total energy
-79.3474
eV

Electronic Structure

Indirect band gap
4.2005
eV
Direct band gap
4.2005
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_17_spg2

Decomposition

NdAlO3 Dy3Al5O12 Dy2O3

Computed at

2024-10-28 14:07:57

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: agm059013365).

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 agm059013365
data_agm059013365
_cell_length_a     5.31958
_cell_length_b     5.31958
_cell_length_c     5.29420
_cell_angle_alpha  60.16179
_cell_angle_beta   119.83821
_cell_angle_gamma  89.91636
_cell_volume       106.37465
_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
  Nd1 Nd 0.23962 0.76038 0.53811 1.00000
  Dy1 Dy 0.71835 0.28165 0.51723 1.00000
  Al1 Al 0.48432 0.01689 0.03219 1.00000
  Al2 Al 0.98311 0.51568 0.03219 1.00000
  O1 O 0.14679 0.85321 0.94547 1.00000
  O2 O 0.28394 0.30234 0.04548 1.00000
  O3 O 0.69782 0.71631 0.53302 1.00000
  O4 O 0.80358 0.19642 0.10153 1.00000
  O5 O 0.69766 0.71606 0.04548 1.00000
  O6 O 0.28369 0.30218 0.53302 1.00000
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