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Nd2(DyTh)5

Alexandria ALEX

Alex-ID: agm005664558 · Space group: C2/m (#12)

Basic Information

Formula
Nd2(DyTh)5
Alex-ID
agm005664558
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
389.42
ų
Cell a
5.0526
Å
Cell b
8.0166
Å
Cell c
10.7389
Å
α angle
72.77
°
β angle
76.39
°
γ angle
71.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2(DyTh)5
Nd
2.00 · 16.7%
Dy
5.00 · 41.7%
Th
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0641
eV/atom
Formation energy
0.0519
eV/atom
Corrected total energy
-69.0528
eV
Raw total energy
-69.0528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.4370
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

DyTh Nd

Computed at

2023-06-19 03:46:56.121677

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: agm005664558).

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 agm005664558
data_agm005664558
_cell_length_a     5.05259
_cell_length_b     8.01662
_cell_length_c     10.73888
_cell_angle_alpha  72.76560
_cell_angle_beta   76.39379
_cell_angle_gamma  71.63120
_cell_volume       389.41714
_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 0.91632 0.41836 0.74900 1.00000
  Nd2 Nd 0.08368 0.58164 0.25100 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.33259 0.33016 0.00465 1.00000
  Dy3 Dy 0.41444 0.92286 0.24826 1.00000
  Dy4 Dy 0.58556 0.07714 0.75174 1.00000
  Dy5 Dy 0.66741 0.66984 0.99535 1.00000
  Th1 Th 0.82970 0.83926 0.50133 1.00000
  Th2 Th 0.24793 0.75682 0.74731 1.00000
  Th3 Th 0.75207 0.24318 0.25269 1.00000
  Th4 Th 0.17030 0.16074 0.49867 1.00000
  Th5 Th 0.00000 0.00000 0.00000 1.00000
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