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NdDy2Th

Alexandria ALEX

Alex-ID: agm005590482 · Space group: C2/m (#12)

Basic Information

Formula
NdDy2Th
Alex-ID
agm005590482
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.90
ų
Cell a
11.6673
Å
Cell b
11.6673
Å
Cell c
6.4472
Å
α angle
85.54
°
β angle
85.54
°
γ angle
17.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy2Th
Nd
2.00 · 25.0%
Dy
4.00 · 50.0%
Th
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1003
eV/atom
Formation energy
0.0915
eV/atom
Corrected total energy
-42.0729
eV
Raw total energy
-42.0729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0200
eV
DOS at Fermi level
12.8362
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7742_spg2

Decomposition

Nd3Dy5 DyTh Nd

Computed at

2023-07-15 12:21:36.874202

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: agm005590482).

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 agm005590482
data_agm005590482
_cell_length_a     11.66733
_cell_length_b     11.66733
_cell_length_c     6.44725
_cell_angle_alpha  85.54112
_cell_angle_beta   85.54112
_cell_angle_gamma  17.34958
_cell_volume       260.90284
_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 0.99458 0.99458 0.24296 1.00000
  Nd2 Nd 0.00542 0.00542 0.75704 1.00000
  Dy1 Dy 0.62411 0.62411 0.96912 1.00000
  Dy2 Dy 0.37589 0.37589 0.03088 1.00000
  Dy3 Dy 0.86743 0.86743 0.54473 1.00000
  Dy4 Dy 0.13257 0.13257 0.45527 1.00000
  Th1 Th 0.75153 0.75153 0.24592 1.00000
  Th2 Th 0.24847 0.24847 0.75408 1.00000
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