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Nd4Dy7Er

Alexandria ALEX

Alex-ID: agm003669942 · Space group: C2/m (#12)

Basic Information

Formula
Nd4Dy7Er
Alex-ID
agm003669942
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
406.68
ų
Cell a
5.9354
Å
Cell b
11.7007
Å
Cell c
6.7421
Å
α angle
83.68
°
β angle
63.89
°
γ angle
75.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Dy7Er
Nd
4.00 · 33.3%
Dy
7.00 · 58.3%
Er
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2766
eV/atom
Formation energy
0.2727
eV/atom
Corrected total energy
-52.6061
eV
Raw total energy
-52.6061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
20.1074
Total magnetisation
0.0041
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Nd2Dy5Er2 Nd(DyEr3)2 Nd3Dy5

Computed at

2022-04-20 12:29:47.610243

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: agm003669942).

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 agm003669942
data_agm003669942
_cell_length_a     5.93536
_cell_length_b     11.70074
_cell_length_c     6.74213
_cell_angle_alpha  83.68149
_cell_angle_beta   63.88531
_cell_angle_gamma  75.30747
_cell_volume       406.68081
_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 0.64133 0.22247 0.49487 1.00000
  Nd2 Nd 0.35867 0.77753 0.50513 1.00000
  Nd3 Nd 0.77971 0.66512 0.77547 1.00000
  Nd4 Nd 0.22029 0.33488 0.22453 1.00000
  Dy1 Dy 0.78817 0.92377 0.49988 1.00000
  Dy2 Dy 0.21183 0.07623 0.50012 1.00000
  Dy3 Dy 0.06959 0.69065 0.17017 1.00000
  Dy4 Dy 0.93041 0.30935 0.82983 1.00000
  Dy5 Dy 0.36804 0.49444 0.76947 1.00000
  Dy6 Dy 0.50000 0.00000 0.00000 1.00000
  Dy7 Dy 0.63196 0.50556 0.23053 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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