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Nd4Dy2Y5

Alexandria ALEX

Alex-ID: agm005640111 · Space group: C2/m (#12)

Basic Information

Formula
Nd4Dy2Y5
Alex-ID
agm005640111
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
374.14
ų
Cell a
3.5610
Å
Cell b
8.6990
Å
Cell c
12.2463
Å
α angle
94.50
°
β angle
98.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Dy2Y5
Nd
4.00 · 36.4%
Dy
2.00 · 18.2%
Y
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1107
eV/atom
Formation energy
0.1034
eV/atom
Corrected total energy
-59.4749
eV
Raw total energy
-59.4749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.9812
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_175_spg12

Decomposition

Nd3(DyY2)2 Nd NdY2

Computed at

2023-06-22 20:17:04.963708

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: agm005640111).

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 agm005640111
data_agm005640111
_cell_length_a     3.56096
_cell_length_b     8.69903
_cell_length_c     12.24628
_cell_angle_alpha  94.49672
_cell_angle_beta   98.35985
_cell_angle_gamma  90.00000
_cell_volume       374.14124
_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 0.27540 0.17401 0.55079 1.00000
  Nd2 Nd 0.96017 0.65660 0.92033 1.00000
  Nd3 Nd 0.72460 0.82599 0.44921 1.00000
  Nd4 Nd 0.03983 0.34340 0.07967 1.00000
  Dy1 Dy 0.41203 0.30365 0.82407 1.00000
  Dy2 Dy 0.58797 0.69635 0.17593 1.00000
  Y1 Y 0.81507 0.52645 0.63014 1.00000
  Y2 Y 0.18493 0.47355 0.36986 1.00000
  Y3 Y 0.86979 0.95387 0.73958 1.00000
  Y4 Y 0.50000 0.00000 0.00000 1.00000
  Y5 Y 0.13021 0.04613 0.26042 1.00000
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