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Nd4Dy3Y4

Alexandria ALEX

Alex-ID: agm009747540 · Space group: Immm (#71)

Basic Information

Formula
Nd4Dy3Y4
Alex-ID
agm009747540
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
367.11
ų
Cell a
18.3388
Å
Cell b
18.3388
Å
Cell c
3.5873
Å
α angle
84.45
°
β angle
84.45
°
γ angle
17.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Dy3Y4
Nd
4.00 · 36.4%
Dy
3.00 · 27.3%
Y
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0510
eV/atom
Formation energy
0.0444
eV/atom
Corrected total energy
-58.2643
eV
Raw total energy
-58.2643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.6056
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B4C4_15_spg47

Decomposition

Nd3(DyY2)2 Nd3Dy5 Nd

Computed at

2024-05-10 23:36:39.341052

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: agm009747540).

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 agm009747540
data_agm009747540
_cell_length_a     18.33884
_cell_length_b     18.33884
_cell_length_c     3.58733
_cell_angle_alpha  84.45122
_cell_angle_beta   84.45122
_cell_angle_gamma  17.80348
_cell_volume       367.10986
_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 0.09012 0.09012 0.40659 1.00000
  Nd2 Nd 0.26720 0.26720 0.23285 1.00000
  Nd3 Nd 0.73280 0.73280 0.76715 1.00000
  Nd4 Nd 0.90988 0.90988 0.59341 1.00000
  Dy1 Dy 0.64208 0.64208 0.35512 1.00000
  Dy2 Dy 0.35792 0.35792 0.64488 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.55007 0.55007 0.94701 1.00000
  Y2 Y 0.44993 0.44993 0.05299 1.00000
  Y3 Y 0.82401 0.82401 0.17873 1.00000
  Y4 Y 0.17599 0.17599 0.82127 1.00000
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