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Nd2Y

Alexandria ALEX

Alex-ID: agm017694255 · Space group: C2/c (#15)

Basic Information

Formula
Nd2Y
Alex-ID
agm017694255
Elements
2
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
411.04
ų
Cell a
9.6469
Å
Cell b
9.6469
Å
Cell c
6.3122
Å
α angle
89.76
°
β angle
90.24
°
γ angle
135.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Y
Nd
8.00 · 66.7%
Y
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
0.0164
eV/atom
Corrected total energy
-63.8345
eV
Raw total energy
-63.8345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
18.0032
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3316_spg2

Decomposition

NdY2 Nd

Computed at

2025-04-15 10:58:38

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: agm017694255).

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 agm017694255
data_agm017694255
_cell_length_a     9.64694
_cell_length_b     9.64694
_cell_length_c     6.31218
_cell_angle_alpha  89.76097
_cell_angle_beta   90.23903
_cell_angle_gamma  135.59475
_cell_volume       411.03959
_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 0.87435 0.87435 0.75000 1.00000
  Nd2 Nd 0.12565 0.12565 0.25000 1.00000
  Nd3 Nd 0.62478 0.62478 0.25000 1.00000
  Nd4 Nd 0.37522 0.37522 0.75000 1.00000
  Nd5 Nd 0.04197 0.70748 0.41782 1.00000
  Nd6 Nd 0.70748 0.04197 0.08218 1.00000
  Nd7 Nd 0.29252 0.95803 0.91782 1.00000
  Nd8 Nd 0.95803 0.29252 0.58218 1.00000
  Y1 Y 0.79159 0.45709 0.91671 1.00000
  Y2 Y 0.54291 0.20841 0.41671 1.00000
  Y3 Y 0.45709 0.79159 0.58329 1.00000
  Y4 Y 0.20841 0.54291 0.08329 1.00000
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