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Nd2Dy

Alexandria ALEX

Alex-ID: agm010214930 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Dy
Alex-ID
agm010214930
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
203.74
ų
Cell a
6.2995
Å
Cell b
6.2995
Å
Cell c
7.2720
Å
α angle
73.15
°
β angle
73.15
°
γ angle
48.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Dy
Nd
4.00 · 66.7%
Dy
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
0.0192
eV/atom
Corrected total energy
-28.1818
eV
Raw total energy
-28.1818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0204
eV
DOS at Fermi level
8.4903
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_6402_spg2

Decomposition

Nd3Dy5 Nd

Computed at

2024-05-04 13:20:47.312749

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: agm010214930).

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 agm010214930
data_agm010214930
_cell_length_a     6.29955
_cell_length_b     6.29955
_cell_length_c     7.27204
_cell_angle_alpha  73.15238
_cell_angle_beta   73.15238
_cell_angle_gamma  48.11680
_cell_volume       203.74440
_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 0.83208 0.83208 0.58449 1.00000
  Nd2 Nd 0.50121 0.50121 0.24733 1.00000
  Nd3 Nd 0.49879 0.49879 0.75267 1.00000
  Nd4 Nd 0.16792 0.16792 0.41551 1.00000
  Dy1 Dy 0.16657 0.16657 0.91784 1.00000
  Dy2 Dy 0.83343 0.83343 0.08216 1.00000
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