Navigation

HEAS Data Platform · Materials Science Database

Nd2Dy6O

Alexandria ALEX

Alex-ID: agm097584772 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Nd2Dy6O
Alex-ID
agm097584772
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
254.59
ų
Cell a
4.9731
Å
Cell b
4.9731
Å
Cell c
10.2938
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Dy6O
Nd
2.00 · 22.2%
Dy
6.00 · 66.7%
O
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0670
eV/atom
Formation energy
-0.6786
eV/atom
Corrected total energy
-48.2329
eV
Raw total energy
-47.5306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
11.3529
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_4347_spg65

Decomposition

Nd2Dy7 Nd3Dy5 Dy2O3

Computed at

2025-04-07 05:01:39

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: agm097584772).

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 agm097584772
data_agm097584772
_cell_length_a     4.97314
_cell_length_b     4.97314
_cell_length_c     10.29381
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       254.58831
_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 0.50000 0.50000 0.76293 1.00000
  Nd2 Nd 0.50000 0.50000 0.23707 1.00000
  Dy1 Dy 0.00000 0.00000 0.73571 1.00000
  Dy2 Dy 0.00000 0.00000 0.26429 1.00000
  Dy3 Dy 0.00000 0.50000 0.50000 1.00000
  Dy4 Dy 0.00000 0.50000 0.00000 1.00000
  Dy5 Dy 0.50000 0.00000 0.50000 1.00000
  Dy6 Dy 0.50000 0.00000 0.00000 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
Get direct link