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Nd3Dy5Er

Alexandria ALEX

Alex-ID: agm005960588 · Space group: C2/c (#15)

Basic Information

Formula
Nd3Dy5Er
Alex-ID
agm005960588
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
599.35
ų
Cell a
6.7301
Å
Cell b
8.9199
Å
Cell c
11.4488
Å
α angle
108.17
°
β angle
90.00
°
γ angle
112.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Dy5Er
Nd
6.00 · 33.3%
Dy
10.00 · 55.6%
Er
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1649
eV/atom
Formation energy
0.1609
eV/atom
Corrected total energy
-80.9008
eV
Raw total energy
-80.9008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
25.9254
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_372_spg15

Decomposition

Nd(DyEr3)2 Nd3(DyEr2)2 Nd3Dy5

Computed at

2023-08-01 05:07:08.577310

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: agm005960588).

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 agm005960588
data_agm005960588
_cell_length_a     6.73006
_cell_length_b     8.91987
_cell_length_c     11.44877
_cell_angle_alpha  108.16708
_cell_angle_beta   90.00000
_cell_angle_gamma  112.16350
_cell_volume       599.34519
_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 0.00000 0.00000 1.00000
  Nd2 Nd 0.61322 0.47457 0.35543 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.38678 0.52543 0.64457 1.00000
  Nd5 Nd 0.86135 0.47457 0.85543 1.00000
  Nd6 Nd 0.13865 0.52543 0.14457 1.00000
  Dy1 Dy 0.31989 1.00000 0.75000 1.00000
  Dy2 Dy 0.70482 0.64880 0.12854 1.00000
  Dy3 Dy 0.61037 0.21404 0.04497 1.00000
  Dy4 Dy 0.29518 0.35120 0.87146 1.00000
  Dy5 Dy 0.39633 0.78596 0.45503 1.00000
  Dy6 Dy 0.68011 0.00000 0.25000 1.00000
  Dy7 Dy 0.94398 0.64880 0.62854 1.00000
  Dy8 Dy 0.05602 0.35120 0.37146 1.00000
  Dy9 Dy 0.60367 0.21404 0.54497 1.00000
  Dy10 Dy 0.38963 0.78596 0.95503 1.00000
  Er1 Er 0.77342 0.00000 0.75000 1.00000
  Er2 Er 0.22658 1.00000 0.25000 1.00000
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