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Nd2Dy4Er3

Alexandria ALEX

Alex-ID: agm003333460 · Space group: C2/c (#15)

Basic Information

Formula
Nd2Dy4Er3
Alex-ID
agm003333460
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
574.08
ų
Cell a
5.9617
Å
Cell b
11.2488
Å
Cell c
11.2488
Å
α angle
62.24
°
β angle
64.10
°
γ angle
64.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Dy4Er3
Nd
4.00 · 22.2%
Dy
8.00 · 44.4%
Er
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1005
eV/atom
Formation energy
0.0961
eV/atom
Corrected total energy
-81.5665
eV
Raw total energy
-81.5665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.6726
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C4_295_spg15

Decomposition

Nd2Dy5Er2 Nd(DyEr3)2 Nd3Dy5

Computed at

2022-01-29 22:43:30.337214

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: agm003333460).

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 agm003333460
data_agm003333460
_cell_length_a     5.96165
_cell_length_b     11.24879
_cell_length_c     11.24879
_cell_angle_alpha  62.23915
_cell_angle_beta   64.09708
_cell_angle_gamma  64.09709
_cell_volume       574.08262
_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 0.42838 0.28235 0.50779 1.00000
  Nd2 Nd 0.07162 0.49221 0.71765 1.00000
  Nd3 Nd 0.57162 0.71765 0.49221 1.00000
  Nd4 Nd 0.92838 0.50779 0.28235 1.00000
  Dy1 Dy 0.42022 0.95571 0.16835 1.00000
  Dy2 Dy 0.07978 0.83165 0.04429 1.00000
  Dy3 Dy 0.57978 0.04429 0.83165 1.00000
  Dy4 Dy 0.92022 0.16835 0.95571 1.00000
  Dy5 Dy 0.09145 0.15986 0.37575 1.00000
  Dy6 Dy 0.40855 0.62425 0.84014 1.00000
  Dy7 Dy 0.90855 0.84014 0.62425 1.00000
  Dy8 Dy 0.59145 0.37575 0.15986 1.00000
  Er1 Er 0.75772 0.01328 0.31584 1.00000
  Er2 Er 0.74228 0.68416 0.98672 1.00000
  Er3 Er 0.24228 0.98672 0.68416 1.00000
  Er4 Er 0.25772 0.31584 0.01328 1.00000
  Er5 Er 0.25000 0.65198 0.34802 1.00000
  Er6 Er 0.75000 0.34802 0.65198 1.00000
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