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NdDy7Y3

Alexandria ALEX

Alex-ID: agm005962280 · Space group: P2/m (#10)

Basic Information

Formula
NdDy7Y3
Alex-ID
agm005962280
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
362.07
ų
Cell a
5.5616
Å
Cell b
9.9157
Å
Cell c
8.9409
Å
α angle
105.76
°
β angle
128.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy7Y3
Nd
1.00 · 9.1%
Dy
7.00 · 63.6%
Y
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1542
eV/atom
Formation energy
0.1506
eV/atom
Corrected total energy
-54.7317
eV
Raw total energy
-54.7317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.5022
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C7_250_spg10

Decomposition

NdDy4Y Dy5Y NdY2

Computed at

2023-08-12 23:01:18.824368

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: agm005962280).

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 agm005962280
data_agm005962280
_cell_length_a     5.56158
_cell_length_b     9.91575
_cell_length_c     8.94087
_cell_angle_alpha  105.75531
_cell_angle_beta   128.47111
_cell_angle_gamma  90.00079
_cell_volume       362.06951
_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 0.50000 1.00000
  Dy1 Dy 0.92020 0.83152 0.92008 1.00000
  Dy2 Dy 0.85305 0.70848 0.35299 1.00000
  Dy3 Dy 0.67567 0.35683 0.17574 1.00000
  Dy4 Dy 0.32433 0.64317 0.82426 1.00000
  Dy5 Dy 0.50000 0.00000 0.50000 1.00000
  Dy6 Dy 0.14695 0.29152 0.64701 1.00000
  Dy7 Dy 0.07980 0.16848 0.07992 1.00000
  Y1 Y 0.27735 0.99839 0.77755 1.00000
  Y2 Y 0.00000 0.50000 0.00000 1.00000
  Y3 Y 0.72265 0.00161 0.22245 1.00000
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