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Nd5(DyTh)2

Alexandria ALEX

Alex-ID: agm005565622 · Space group: P-1 (#2)

Basic Information

Formula
Nd5(DyTh)2
Alex-ID
agm005565622
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
307.73
ų
Cell a
6.1563
Å
Cell b
9.9052
Å
Cell c
8.6275
Å
α angle
137.19
°
β angle
110.53
°
γ angle
89.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5(DyTh)2
Nd
5.00 · 55.6%
Dy
2.00 · 22.2%
Th
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1235
eV/atom
Formation energy
0.1170
eV/atom
Corrected total energy
-46.8611
eV
Raw total energy
-46.8611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0452
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_306_spg12

Decomposition

DyTh Nd

Computed at

2023-06-04 12:23:50.296929

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: agm005565622).

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 agm005565622
data_agm005565622
_cell_length_a     6.15629
_cell_length_b     9.90520
_cell_length_c     8.62745
_cell_angle_alpha  137.19010
_cell_angle_beta   110.52723
_cell_angle_gamma  89.62872
_cell_volume       307.73130
_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 0.50630 0.86756 0.10453 1.00000
  Nd2 Nd 0.49370 0.13244 0.89547 1.00000
  Nd3 Nd 0.39402 0.31632 0.66144 1.00000
  Nd4 Nd 0.60598 0.68368 0.33856 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.18889 0.57140 0.44552 1.00000
  Dy2 Dy 0.81111 0.42860 0.55448 1.00000
  Th1 Th 0.95929 0.23198 0.78017 1.00000
  Th2 Th 0.04071 0.76802 0.21983 1.00000
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