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Nd4Dy4Y

Alexandria ALEX

Alex-ID: agm055865136 · Space group: P-1 (#2)

Basic Information

Formula
Nd4Dy4Y
Alex-ID
agm055865136
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
599.89
ų
Cell a
6.2933
Å
Cell b
8.9733
Å
Cell c
10.9252
Å
α angle
101.65
°
β angle
90.01
°
γ angle
96.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Dy4Y
Nd
8.00 · 44.4%
Dy
8.00 · 44.4%
Y
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
0.0071
eV/atom
Corrected total energy
-87.8067
eV
Raw total energy
-87.8067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
24.2254
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_639_spg2

Decomposition

Nd3(DyY2)2 Nd3Dy5 Nd

Computed at

2025-03-01 00:48:14

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: agm055865136).

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 agm055865136
data_agm055865136
_cell_length_a     6.29326
_cell_length_b     8.97333
_cell_length_c     10.92523
_cell_angle_alpha  101.65464
_cell_angle_beta   90.00636
_cell_angle_gamma  96.74260
_cell_volume       599.88523
_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 0.85868 0.66439 0.35878 1.00000
  Nd2 Nd 0.86083 0.66507 0.69562 1.00000
  Nd3 Nd 0.74806 0.00258 0.58439 1.00000
  Nd4 Nd 0.24963 0.99663 0.08204 1.00000
  Nd5 Nd 0.25194 0.99742 0.41561 1.00000
  Nd6 Nd 0.75037 0.00337 0.91796 1.00000
  Nd7 Nd 0.14132 0.33561 0.64122 1.00000
  Nd8 Nd 0.13917 0.33493 0.30438 1.00000
  Dy1 Dy 0.63784 0.33347 0.47151 1.00000
  Dy2 Dy 0.13910 0.33543 0.97236 1.00000
  Dy3 Dy 0.36218 0.66454 0.19148 1.00000
  Dy4 Dy 0.36215 0.66544 0.86257 1.00000
  Dy5 Dy 0.63785 0.33456 0.13743 1.00000
  Dy6 Dy 0.63782 0.33546 0.80852 1.00000
  Dy7 Dy 0.86090 0.66457 0.02764 1.00000
  Dy8 Dy 0.36216 0.66653 0.52849 1.00000
  Y1 Y 0.74764 0.00040 0.24873 1.00000
  Y2 Y 0.25236 0.99960 0.75127 1.00000
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