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Nd5Dy5Er

Alexandria ALEX

Alex-ID: agm003674530 · Space group: Immm (#71)

Basic Information

Formula
Nd5Dy5Er
Alex-ID
agm003674530
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
373.08
ų
Cell a
6.0119
Å
Cell b
9.9484
Å
Cell c
7.0383
Å
α angle
110.55
°
β angle
90.00
°
γ angle
107.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Dy5Er
Nd
5.00 · 45.5%
Dy
5.00 · 45.5%
Er
1.00 · 9.1%

Energy & Stability

Energy above hull
0.2656
eV/atom
Formation energy
0.2622
eV/atom
Corrected total energy
-48.5589
eV
Raw total energy
-48.5589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
18.8312
Total magnetisation
0.4235
μB

Additional Information

Prototype ID

AB5C5_33_spg71

Decomposition

Nd3(DyEr2)2 Nd3Dy5 Nd

Computed at

2022-04-09 15:28:55.594257

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: agm003674530).

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 agm003674530
data_agm003674530
_cell_length_a     6.01193
_cell_length_b     9.94840
_cell_length_c     7.03826
_cell_angle_alpha  110.54978
_cell_angle_beta   90.00000
_cell_angle_gamma  107.58711
_cell_volume       373.07924
_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 0.82444 0.64887 0.06856 1.00000
  Nd2 Nd 0.82455 0.64911 0.57950 1.00000
  Nd3 Nd 0.50000 0.00000 0.00000 1.00000
  Nd4 Nd 0.17545 0.35089 0.42050 1.00000
  Nd5 Nd 0.17556 0.35113 0.93144 1.00000
  Dy1 Dy 0.66883 0.33766 0.17007 1.00000
  Dy2 Dy 0.62243 0.24485 0.62407 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Dy4 Dy 0.37757 0.75515 0.37593 1.00000
  Dy5 Dy 0.33117 0.66234 0.82993 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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