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Nd4DyY10

Alexandria ALEX

Alex-ID: agm005997143 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd4DyY10
Alex-ID
agm005997143
Elements
3
Sites
15
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
515.77
ų
Cell a
7.9440
Å
Cell b
8.9834
Å
Cell c
8.9834
Å
α angle
78.73
°
β angle
63.76
°
γ angle
63.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4DyY10
Nd
4.00 · 26.7%
Dy
1.00 · 6.7%
Y
10.00 · 66.7%

Energy & Stability

Energy above hull
0.2780
eV/atom
Formation energy
0.2698
eV/atom
Corrected total energy
-84.2773
eV
Raw total energy
-84.2773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.1169
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_59_spg139

Decomposition

Nd2DyY6 NdY2

Computed at

2023-08-08 19:30:07.797518

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: agm005997143).

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 agm005997143
data_agm005997143
_cell_length_a     7.94398
_cell_length_b     8.98345
_cell_length_c     8.98345
_cell_angle_alpha  78.72649
_cell_angle_beta   63.75913
_cell_angle_gamma  63.75914
_cell_volume       515.76771
_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 0.22809 0.00064 0.54317 1.00000
  Nd2 Nd 0.77126 0.45683 0.00064 1.00000
  Nd3 Nd 0.22874 0.54317 0.99936 1.00000
  Nd4 Nd 0.77191 0.99936 0.45683 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.25000 0.50000 0.50000 1.00000
  Y2 Y 0.70871 0.20952 0.79069 1.00000
  Y3 Y 0.08177 0.20931 0.20952 1.00000
  Y4 Y 0.50060 0.79069 0.79048 1.00000
  Y5 Y 0.70892 0.79048 0.20931 1.00000
  Y6 Y 0.29129 0.79048 0.20931 1.00000
  Y7 Y 0.75000 0.50000 0.50000 1.00000
  Y8 Y 0.29108 0.20952 0.79069 1.00000
  Y9 Y 0.49940 0.20931 0.20952 1.00000
  Y10 Y 0.91823 0.79069 0.79048 1.00000
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