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Nd2Dy6Th

Alexandria ALEX

Alex-ID: agm003482633 · Space group: P-6m2 (#187)

Basic Information

Formula
Nd2Dy6Th
Alex-ID
agm003482633
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
295.52
ų
Cell a
3.5841
Å
Cell b
3.5841
Å
Cell c
26.5643
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Dy6Th
Nd
2.00 · 22.2%
Dy
6.00 · 66.7%
Th
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0791
eV/atom
Formation energy
0.0735
eV/atom
Corrected total energy
-43.9285
eV
Raw total energy
-43.9285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
16.7341
Total magnetisation
0.0092
μB

Additional Information

Prototype ID

AB2C6_638_spg187

Decomposition

Nd2Dy7 Nd3Dy5 DyTh

Computed at

2022-03-01 06:40:30.544339

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: agm003482633).

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 agm003482633
data_agm003482633
_cell_length_a     3.58408
_cell_length_b     3.58408
_cell_length_c     26.56427
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       295.51739
_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 0.66667 0.33333 0.32914 1.00000
  Nd2 Nd 0.66667 0.33333 0.67086 1.00000
  Dy1 Dy 0.66667 0.33333 0.89089 1.00000
  Dy2 Dy 0.33333 0.66667 0.43702 1.00000
  Dy3 Dy 0.33333 0.66667 0.78455 1.00000
  Dy4 Dy 0.33333 0.66667 0.21545 1.00000
  Dy5 Dy 0.33333 0.66667 0.56298 1.00000
  Dy6 Dy 0.66667 0.33333 0.10911 1.00000
  Th1 Th 0.33333 0.66667 0.00000 1.00000
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