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Nd2Y

Alexandria ALEX

Alex-ID: agm011904042 · Space group: P-1 (#2)

Basic Information

Formula
Nd2Y
Alex-ID
agm011904042
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
411.91
ų
Cell a
6.3595
Å
Cell b
7.3497
Å
Cell c
9.7805
Å
α angle
112.08
°
β angle
102.52
°
γ angle
89.92
°

Composition

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

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
0.0028
eV/atom
Corrected total energy
-63.9982
eV
Raw total energy
-63.9982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
16.1678
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2_37_spg2

Decomposition

NdY2 Nd

Computed at

2025-02-06 19:56:06

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: agm011904042).

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 agm011904042
data_agm011904042
_cell_length_a     6.35955
_cell_length_b     7.34968
_cell_length_c     9.78052
_cell_angle_alpha  112.08062
_cell_angle_beta   102.52231
_cell_angle_gamma  89.92287
_cell_volume       411.91497
_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 0.27655 0.66768 0.83448 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.72345 0.33232 0.16552 1.00000
  Nd4 Nd 0.77823 0.41633 0.83407 1.00000
  Nd5 Nd 0.50000 0.50000 0.50000 1.00000
  Nd6 Nd 0.99993 0.75238 0.50168 1.00000
  Nd7 Nd 0.00007 0.24762 0.49832 1.00000
  Nd8 Nd 0.22177 0.58367 0.16593 1.00000
  Y1 Y 0.72148 0.83557 0.16571 1.00000
  Y2 Y 0.77849 0.91769 0.83487 1.00000
  Y3 Y 0.22151 0.08231 0.16513 1.00000
  Y4 Y 0.27852 0.16443 0.83429 1.00000
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