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NdDy4Y7

Alexandria ALEX

Alex-ID: agm063395830 · Space group: P-1 (#2)

Basic Information

Formula
NdDy4Y7
Alex-ID
agm063395830
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
387.44
ų
Cell a
6.2299
Å
Cell b
7.2091
Å
Cell c
8.8742
Å
α angle
90.01
°
β angle
76.43
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy4Y7
Nd
1.00 · 8.3%
Dy
4.00 · 33.3%
Y
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
0.0013
eV/atom
Corrected total energy
-68.4127
eV
Raw total energy
-68.4127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
17.9275
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_537_spg2

Decomposition

Nd2DyY6 Dy5Y DyY5

Computed at

2024-12-06 10:57:00

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: agm063395830).

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 agm063395830
data_agm063395830
_cell_length_a     6.22994
_cell_length_b     7.20912
_cell_length_c     8.87425
_cell_angle_alpha  90.00521
_cell_angle_beta   76.43224
_cell_angle_gamma  89.98133
_cell_volume       387.44075
_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 0.72297 0.74857 0.33506 1.00000
  Dy2 Dy 0.27703 0.25143 0.66494 1.00000
  Dy3 Dy 0.77882 0.50001 0.66438 1.00000
  Dy4 Dy 0.22118 0.49999 0.33562 1.00000
  Y1 Y 0.50080 0.74939 0.00118 1.00000
  Y2 Y 0.49920 0.25061 0.99882 1.00000
  Y3 Y 0.27971 0.74852 0.66462 1.00000
  Y4 Y 0.72029 0.25148 0.33538 1.00000
  Y5 Y 0.77804 0.99990 0.66542 1.00000
  Y6 Y 0.00000 0.50000 0.00000 1.00000
  Y7 Y 0.22196 0.00010 0.33458 1.00000
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