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Nd2Dy4Th5

Alexandria ALEX

Alex-ID: agm005678677 · Space group: P2/m (#10)

Basic Information

Formula
Nd2Dy4Th5
Alex-ID
agm005678677
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
359.94
ų
Cell a
3.4760
Å
Cell b
8.8378
Å
Cell c
11.7492
Å
α angle
85.75
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Dy4Th5
Nd
2.00 · 18.2%
Dy
4.00 · 36.4%
Th
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1511
eV/atom
Formation energy
0.1389
eV/atom
Corrected total energy
-63.5440
eV
Raw total energy
-63.5440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0323
eV
DOS at Fermi level
17.8536
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_19_spg10

Decomposition

DyTh DyTh3 Nd

Computed at

2023-06-22 05:41:23.727864

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: agm005678677).

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 agm005678677
data_agm005678677
_cell_length_a     3.47597
_cell_length_b     8.83780
_cell_length_c     11.74917
_cell_angle_alpha  85.74970
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       359.94134
_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 0.00000 0.94541 0.63583 1.00000
  Nd2 Nd 0.00000 0.05459 0.36417 1.00000
  Dy1 Dy 0.50000 0.30608 0.55535 1.00000
  Dy2 Dy 0.50000 0.84023 0.90587 1.00000
  Dy3 Dy 0.50000 0.69392 0.44465 1.00000
  Dy4 Dy 0.50000 0.15977 0.09413 1.00000
  Th1 Th 0.00000 0.42190 0.28628 1.00000
  Th2 Th 0.00000 0.79439 0.17520 1.00000
  Th3 Th 0.00000 0.50000 0.00000 1.00000
  Th4 Th 0.00000 0.20561 0.82480 1.00000
  Th5 Th 0.00000 0.57810 0.71372 1.00000
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