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Nd7Y2

Alexandria ALEX

Alex-ID: agm009561391 · Space group: C2/m (#12)

Basic Information

Formula
Nd7Y2
Alex-ID
agm009561391
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.54
ų
Cell a
8.1709
Å
Cell b
8.1709
Å
Cell c
8.1933
Å
α angle
72.52
°
β angle
72.52
°
γ angle
36.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd7Y2
Nd
7.00 · 77.8%
Y
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
0.0176
eV/atom
Corrected total energy
-46.1741
eV
Raw total energy
-46.1741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9453
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_158_spg12

Decomposition

NdY2 Nd

Computed at

2024-05-05 23:38:01.424841

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: agm009561391).

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 agm009561391
data_agm009561391
_cell_length_a     8.17087
_cell_length_b     8.17087
_cell_length_c     8.19329
_cell_angle_alpha  72.51741
_cell_angle_beta   72.51741
_cell_angle_gamma  36.90076
_cell_volume       311.53531
_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 0.44369 0.44369 0.33360 1.00000
  Nd2 Nd 0.55631 0.55631 0.66640 1.00000
  Nd3 Nd 0.11160 0.11160 0.33425 1.00000
  Nd4 Nd 0.88840 0.88840 0.66575 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
  Nd6 Nd 0.33348 0.33348 0.99867 1.00000
  Nd7 Nd 0.66652 0.66652 0.00133 1.00000
  Y1 Y 0.22225 0.22225 0.66617 1.00000
  Y2 Y 0.77775 0.77775 0.33383 1.00000
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