Navigation

HEAS Data Platform · Materials Science Database

Nd3Dy5Y4

Alexandria ALEX

Alex-ID: agm005694097 · Space group: P-1 (#2)

Basic Information

Formula
Nd3Dy5Y4
Alex-ID
agm005694097
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
391.11
ų
Cell a
7.1710
Å
Cell b
11.3405
Å
Cell c
12.9247
Å
α angle
151.28
°
β angle
56.38
°
γ angle
129.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Dy5Y4
Nd
3.00 · 25.0%
Dy
5.00 · 41.7%
Y
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
0.0190
eV/atom
Corrected total energy
-62.9602
eV
Raw total energy
-62.9602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
16.1016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_119_spg2

Decomposition

NdDy4Y Nd3(DyY2)2 NdY2

Computed at

2023-06-29 13:47:06.942328

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: agm005694097).

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 agm005694097
data_agm005694097
_cell_length_a     7.17104
_cell_length_b     11.34053
_cell_length_c     12.92471
_cell_angle_alpha  151.28366
_cell_angle_beta   56.38145
_cell_angle_gamma  129.24527
_cell_volume       391.10618
_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 0.58234 0.16562 0.33262 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.41766 0.83438 0.66738 1.00000
  Dy1 Dy 0.33289 0.66779 0.83505 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Dy3 Dy 0.74901 0.49960 0.00001 1.00000
  Dy4 Dy 0.25099 0.50040 0.99999 1.00000
  Dy5 Dy 0.66711 0.33221 0.16495 1.00000
  Y1 Y 0.91728 0.83507 0.66806 1.00000
  Y2 Y 0.83171 0.66481 0.83284 1.00000
  Y3 Y 0.16829 0.33519 0.16716 1.00000
  Y4 Y 0.08272 0.16493 0.33194 1.00000
Get direct link