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Nd(Dy2Y3)2

Alexandria ALEX

Alex-ID: agm006072073 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Nd(Dy2Y3)2
Alex-ID
agm006072073
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
716.21
ų
Cell a
5.7145
Å
Cell b
5.6329
Å
Cell c
25.8180
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(Dy2Y3)2
Nd
2.00 · 9.1%
Dy
8.00 · 36.4%
Y
12.00 · 54.5%

Energy & Stability

Energy above hull
0.1225
eV/atom
Formation energy
0.1175
eV/atom
Corrected total energy
-121.3453
eV
Raw total energy
-121.3453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
40.4586
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB4C6_271_spg63

Decomposition

Nd2DyY6 Dy5Y DyY5

Computed at

2023-10-09 19:40:07

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: agm006072073).

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 agm006072073
data_agm006072073
_cell_length_a     5.71450
_cell_length_b     5.63292
_cell_length_c     25.81803
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.48022
_cell_volume       716.21495
_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 0.82225 0.64450 0.25000 1.00000
  Nd2 Nd 0.17775 0.35550 0.75000 1.00000
  Dy1 Dy 0.83888 0.67777 0.54165 1.00000
  Dy2 Dy 0.48108 0.96217 0.12088 1.00000
  Dy3 Dy 0.16112 0.32223 0.45835 1.00000
  Dy4 Dy 0.51892 0.03783 0.87912 1.00000
  Dy5 Dy 0.83888 0.67777 0.95835 1.00000
  Dy6 Dy 0.16112 0.32223 0.04165 1.00000
  Dy7 Dy 0.51892 0.03783 0.62088 1.00000
  Dy8 Dy 0.48108 0.96217 0.37912 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Y3 Y 0.15202 0.30404 0.31951 1.00000
  Y4 Y 0.84798 0.69596 0.68049 1.00000
  Y5 Y 0.84798 0.69596 0.81951 1.00000
  Y6 Y 0.15202 0.30404 0.18049 1.00000
  Y7 Y 0.81854 0.63708 0.39800 1.00000
  Y8 Y 0.18146 0.36292 0.60200 1.00000
  Y9 Y 0.18146 0.36292 0.89800 1.00000
  Y10 Y 0.81854 0.63708 0.10200 1.00000
  Y11 Y 0.48833 0.97666 0.25000 1.00000
  Y12 Y 0.51167 0.02334 0.75000 1.00000
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