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Nd9Dy2Y

Alexandria ALEX

Alex-ID: agm005850580 · Space group: P4/mmm (#123)

Basic Information

Formula
Nd9Dy2Y
Alex-ID
agm005850580
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
412.20
ų
Cell a
5.1603
Å
Cell b
5.1603
Å
Cell c
15.4795
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd9Dy2Y
Nd
9.00 · 75.0%
Dy
2.00 · 16.7%
Y
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0202
eV/atom
Formation energy
0.0181
eV/atom
Corrected total energy
-58.4051
eV
Raw total energy
-58.4051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.0251
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_10_spg123

Decomposition

Nd3(DyY2)2 Nd3Dy5 Nd

Computed at

2023-07-24 15:24:18.990176

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: agm005850580).

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 agm005850580
data_agm005850580
_cell_length_a     5.16030
_cell_length_b     5.16030
_cell_length_c     15.47946
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       412.19825
_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 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.50000 0.50000 0.33362 1.00000
  Nd3 Nd 0.50000 0.50000 0.66638 1.00000
  Nd4 Nd 0.50000 0.00000 0.16728 1.00000
  Nd5 Nd 0.50000 0.00000 0.50000 1.00000
  Nd6 Nd 0.50000 0.00000 0.83272 1.00000
  Nd7 Nd 0.00000 0.50000 0.16728 1.00000
  Nd8 Nd 0.00000 0.50000 0.50000 1.00000
  Nd9 Nd 0.00000 0.50000 0.83272 1.00000
  Dy1 Dy 0.00000 0.00000 0.33339 1.00000
  Dy2 Dy 0.00000 0.00000 0.66661 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
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