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Nd3Y8

Alexandria ALEX

Alex-ID: agm009508091 · Space group: Immm (#71)

Basic Information

Formula
Nd3Y8
Alex-ID
agm009508091
Elements
2
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
362.70
ų
Cell a
20.6930
Å
Cell b
20.6930
Å
Cell c
3.6084
Å
α angle
105.10
°
β angle
105.10
°
γ angle
14.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Y8
Nd
3.00 · 27.3%
Y
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
0.0182
eV/atom
Corrected total energy
-65.8213
eV
Raw total energy
-65.8213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.7089
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B8_235_spg71

Decomposition

Nd2Y7 NdY2

Computed at

2024-05-10 23:39:19.083713

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: agm009508091).

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 agm009508091
data_agm009508091
_cell_length_a     20.69295
_cell_length_b     20.69295
_cell_length_c     3.60842
_cell_angle_alpha  105.09900
_cell_angle_beta   105.09900
_cell_angle_gamma  14.07933
_cell_volume       362.69590
_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 0.63660 0.63660 0.40905 1.00000
  Nd2 Nd 0.36340 0.36340 0.59095 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.09076 0.09076 0.77126 1.00000
  Y2 Y 0.27259 0.27259 0.31821 1.00000
  Y3 Y 0.72741 0.72741 0.68179 1.00000
  Y4 Y 0.90924 0.90924 0.22874 1.00000
  Y5 Y 0.54585 0.54585 0.13657 1.00000
  Y6 Y 0.45415 0.45415 0.86343 1.00000
  Y7 Y 0.81753 0.81753 0.95341 1.00000
  Y8 Y 0.18247 0.18247 0.04659 1.00000
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