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Nd6DyTh

Alexandria ALEX

Alex-ID: agm005752252 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd6DyTh
Alex-ID
agm005752252
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
275.30
ų
Cell a
6.0877
Å
Cell b
6.0877
Å
Cell c
8.5855
Å
α angle
69.23
°
β angle
69.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6DyTh
Nd
6.00 · 75.0%
Dy
1.00 · 12.5%
Th
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1369
eV/atom
Formation energy
0.1333
eV/atom
Corrected total energy
-39.5942
eV
Raw total energy
-39.5942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.1455
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_255_spg139

Decomposition

DyTh Nd

Computed at

2023-07-25 00:11:05.119333

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: agm005752252).

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 agm005752252
data_agm005752252
_cell_length_a     6.08774
_cell_length_b     6.08774
_cell_length_c     8.58555
_cell_angle_alpha  69.23497
_cell_angle_beta   69.23486
_cell_angle_gamma  89.99977
_cell_volume       275.30051
_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 0.74351 0.74348 0.51304 1.00000
  Nd2 Nd 0.62130 0.12131 0.75736 1.00000
  Nd3 Nd 0.12134 0.62132 0.75736 1.00000
  Nd4 Nd 0.37870 0.87869 0.24264 1.00000
  Nd5 Nd 0.25649 0.25652 0.48696 1.00000
  Nd6 Nd 0.87866 0.37868 0.24264 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
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