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Nd5Y4

Alexandria ALEX

Alex-ID: agm003292011 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd5Y4
Alex-ID
agm003292011
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
304.86
ų
Cell a
5.1256
Å
Cell b
8.1269
Å
Cell c
8.1269
Å
α angle
84.29
°
β angle
71.62
°
γ angle
71.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Y4
Nd
5.00 · 55.6%
Y
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0224
eV/atom
Formation energy
0.0164
eV/atom
Corrected total energy
-49.5664
eV
Raw total energy
-49.5664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2812
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_52_spg139

Decomposition

NdY2 Nd

Computed at

2022-01-17 02:07:45.530697

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: agm003292011).

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 agm003292011
data_agm003292011
_cell_length_a     5.12564
_cell_length_b     8.12689
_cell_length_c     8.12689
_cell_angle_alpha  84.29273
_cell_angle_beta   71.61801
_cell_angle_gamma  71.61801
_cell_volume       304.86474
_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 0.66788 0.33212 0.33212 1.00000
  Nd2 Nd 0.33212 0.66788 0.66788 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Nd4 Nd 0.00000 0.66788 0.33212 1.00000
  Nd5 Nd 0.00000 0.33212 0.66788 1.00000
  Y1 Y 0.66657 0.00000 0.66686 1.00000
  Y2 Y 0.33343 0.33314 0.00000 1.00000
  Y3 Y 0.33343 0.00000 0.33314 1.00000
  Y4 Y 0.66657 0.66686 0.00000 1.00000
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