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NdDy8

Alexandria ALEX

Alex-ID: agm003300367 · Space group: I4/mmm (#139)

Basic Information

Formula
NdDy8
Alex-ID
agm003300367
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
286.17
ų
Cell a
5.0221
Å
Cell b
7.9554
Å
Cell c
7.9554
Å
α angle
84.28
°
β angle
71.60
°
γ angle
71.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy8
Nd
1.00 · 11.1%
Dy
8.00 · 88.9%

Energy & Stability

Energy above hull
0.0227
eV/atom
Formation energy
0.0207
eV/atom
Corrected total energy
-41.4157
eV
Raw total energy
-41.4157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9075
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_0_spg139

Decomposition

NdDy8

Computed at

2022-01-17 15:08:30.244303

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: agm003300367).

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 agm003300367
data_agm003300367
_cell_length_a     5.02208
_cell_length_b     7.95540
_cell_length_c     7.95540
_cell_angle_alpha  84.28224
_cell_angle_beta   71.60059
_cell_angle_gamma  71.60059
_cell_volume       286.17375
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.33254 0.00000 0.33492 1.00000
  Dy2 Dy 0.66746 0.00000 0.66508 1.00000
  Dy3 Dy 0.66746 0.66508 0.00000 1.00000
  Dy4 Dy 0.00000 0.66579 0.33421 1.00000
  Dy5 Dy 0.33421 0.66579 0.66579 1.00000
  Dy6 Dy 0.66579 0.33421 0.33421 1.00000
  Dy7 Dy 0.00000 0.33421 0.66579 1.00000
  Dy8 Dy 0.33254 0.33492 0.00000 1.00000
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