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Nd3Y

Alexandria ALEX

Alex-ID: agm005542428 · Space group: P2_1/m (#11)

Basic Information

Formula
Nd3Y
Alex-ID
agm005542428
Elements
2
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
275.66
ų
Cell a
3.6502
Å
Cell b
7.3026
Å
Cell c
17.8708
Å
α angle
144.64
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Y
Nd
6.00 · 75.0%
Y
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
0.0155
eV/atom
Corrected total energy
-41.4362
eV
Raw total energy
-41.4362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
11.8721
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_462_spg11

Decomposition

NdY2 Nd

Computed at

2023-05-28 20:27:07.197172

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: agm005542428).

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 agm005542428
data_agm005542428
_cell_length_a     3.65022
_cell_length_b     7.30258
_cell_length_c     17.87083
_cell_angle_alpha  144.64333
_cell_angle_beta   90.00090
_cell_angle_gamma  89.99889
_cell_volume       275.65565
_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 0.25000 0.12145 0.87383 1.00000
  Nd2 Nd 0.75000 0.87855 0.12617 1.00000
  Nd3 Nd 0.75000 0.87268 0.62346 1.00000
  Nd4 Nd 0.25000 0.12732 0.37654 1.00000
  Nd5 Nd 0.75000 0.37751 0.12722 1.00000
  Nd6 Nd 0.25000 0.62249 0.87278 1.00000
  Y1 Y 0.25000 0.63082 0.37741 1.00000
  Y2 Y 0.75000 0.36918 0.62259 1.00000
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