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Nd7Dy3

Alexandria ALEX

Alex-ID: agm007846922 · Space group: C2/m (#12)

Basic Information

Formula
Nd7Dy3
Alex-ID
agm007846922
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
340.29
ų
Cell a
8.9332
Å
Cell b
8.9332
Å
Cell c
7.1453
Å
α angle
78.30
°
β angle
78.30
°
γ angle
37.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd7Dy3
Nd
7.00 · 70.0%
Dy
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0449
eV/atom
Formation energy
0.0431
eV/atom
Corrected total energy
-46.7869
eV
Raw total energy
-46.7869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0251
eV
DOS at Fermi level
12.4311
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7_0_spg12

Decomposition

Nd3Dy5 Nd

Computed at

2024-05-14 19:00:12.064245

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: agm007846922).

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 agm007846922
data_agm007846922
_cell_length_a     8.93318
_cell_length_b     8.93318
_cell_length_c     7.14533
_cell_angle_alpha  78.29724
_cell_angle_beta   78.29724
_cell_angle_gamma  37.66063
_cell_volume       340.29452
_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 0.50000 1.00000
  Nd2 Nd 0.21111 0.21111 0.64911 1.00000
  Nd3 Nd 0.78889 0.78889 0.35089 1.00000
  Nd4 Nd 0.40288 0.40288 0.80336 1.00000
  Nd5 Nd 0.59712 0.59712 0.19664 1.00000
  Nd6 Nd 0.39985 0.39985 0.29743 1.00000
  Nd7 Nd 0.60015 0.60015 0.70257 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.20899 0.20899 0.14305 1.00000
  Dy3 Dy 0.79101 0.79101 0.85695 1.00000
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