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Nd2Y5

Alexandria ALEX

Alex-ID: agm009703385 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Y5
Alex-ID
agm009703385
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
233.99
ų
Cell a
3.5544
Å
Cell b
8.7142
Å
Cell c
8.9284
Å
α angle
60.46
°
β angle
78.53
°
γ angle
78.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Y5
Nd
2.00 · 28.6%
Y
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0442
eV/atom
Formation energy
0.0357
eV/atom
Corrected total energy
-41.6105
eV
Raw total energy
-41.6105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3052
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_205_spg12

Decomposition

Nd2Y7 NdY2

Computed at

2024-05-28 03:13:11.406544

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: agm009703385).

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 agm009703385
data_agm009703385
_cell_length_a     3.55441
_cell_length_b     8.71425
_cell_length_c     8.92839
_cell_angle_alpha  60.46124
_cell_angle_beta   78.52921
_cell_angle_gamma  78.26400
_cell_volume       233.99033
_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 0.64055 0.55323 0.16582 1.00000
  Nd2 Nd 0.35945 0.44677 0.83418 1.00000
  Y1 Y 0.93052 0.71387 0.42656 1.00000
  Y2 Y 0.06948 0.28613 0.57344 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
  Y4 Y 0.70406 0.88579 0.70460 1.00000
  Y5 Y 0.29594 0.11421 0.29540 1.00000
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