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Nd3(DyY)4

Alexandria ALEX

Alex-ID: agm005694090 · Space group: Immm (#71)

Basic Information

Formula
Nd3(DyY)4
Alex-ID
agm005694090
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
373.44
ų
Cell a
3.5720
Å
Cell b
11.0041
Å
Cell c
11.0041
Å
α angle
61.55
°
β angle
80.66
°
γ angle
80.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(DyY)4
Nd
3.00 · 27.3%
Dy
4.00 · 36.4%
Y
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1803
eV/atom
Formation energy
0.1740
eV/atom
Corrected total energy
-56.6698
eV
Raw total energy
-56.6698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.4224
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_71_spg71

Decomposition

NdDy4Y Nd3(DyY2)2 NdY2

Computed at

2023-06-29 23:55:11.923971

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: agm005694090).

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 agm005694090
data_agm005694090
_cell_length_a     3.57197
_cell_length_b     11.00410
_cell_length_c     11.00410
_cell_angle_alpha  61.54884
_cell_angle_beta   80.65949
_cell_angle_gamma  80.65949
_cell_volume       373.44414
_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 0.89206 0.10794 0.10794 1.00000
  Nd2 Nd 0.10794 0.89206 0.89206 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  Dy1 Dy 0.77646 0.72354 0.72354 1.00000
  Dy2 Dy 0.22354 0.27646 0.27646 1.00000
  Dy3 Dy 0.50000 0.79216 0.20784 1.00000
  Dy4 Dy 0.50000 0.20784 0.79216 1.00000
  Y1 Y 0.67052 0.09040 0.56857 1.00000
  Y2 Y 0.32948 0.43143 0.90960 1.00000
  Y3 Y 0.32948 0.90960 0.43143 1.00000
  Y4 Y 0.67052 0.56857 0.09040 1.00000
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