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Nd7Y

Alexandria ALEX

Alex-ID: agm018117136 · Space group: P4/mmm (#123)

Basic Information

Formula
Nd7Y
Alex-ID
agm018117136
Elements
2
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
279.04
ų
Cell a
5.1884
Å
Cell b
5.1884
Å
Cell c
10.3660
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd7Y
Nd
7.00 · 87.5%
Y
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
0.0179
eV/atom
Corrected total energy
-39.7264
eV
Raw total energy
-39.7264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
13.3998
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7_4_spg123

Decomposition

NdY2 Nd

Computed at

2025-07-01 14:06:46

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: agm018117136).

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 agm018117136
data_agm018117136
_cell_length_a     5.18838
_cell_length_b     5.18838
_cell_length_c     10.36599
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       279.04456
_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 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.00000 0.50000 0.75144 1.00000
  Nd5 Nd 0.00000 0.50000 0.24856 1.00000
  Nd6 Nd 0.50000 0.00000 0.24856 1.00000
  Nd7 Nd 0.50000 0.00000 0.75144 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
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