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Nd7Y2

Alexandria ALEX

Alex-ID: agm009657995 · Space group: C2/m (#12)

Basic Information

Formula
Nd7Y2
Alex-ID
agm009657995
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.47
ų
Cell a
6.3273
Å
Cell b
6.3273
Å
Cell c
10.9630
Å
α angle
73.35
°
β angle
73.35
°
γ angle
48.37
°

Composition

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

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
0.0147
eV/atom
Corrected total energy
-46.2007
eV
Raw total energy
-46.2007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3460
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_128_spg12

Decomposition

NdY2 Nd

Computed at

2024-05-05 23:33:24.848645

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: agm009657995).

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 agm009657995
data_agm009657995
_cell_length_a     6.32734
_cell_length_b     6.32734
_cell_length_c     10.96299
_cell_angle_alpha  73.35025
_cell_angle_beta   73.35025
_cell_angle_gamma  48.37238
_cell_volume       311.46971
_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 0.00124 0.00124 0.33211 1.00000
  Nd2 Nd 0.99876 0.99876 0.66789 1.00000
  Nd3 Nd 0.33303 0.33303 0.88948 1.00000
  Nd4 Nd 0.66697 0.66697 0.11052 1.00000
  Nd5 Nd 0.66688 0.66688 0.44510 1.00000
  Nd6 Nd 0.33312 0.33312 0.55490 1.00000
  Nd7 Nd 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.33330 0.33330 0.22230 1.00000
  Y2 Y 0.66670 0.66670 0.77770 1.00000
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