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Ce(Nd2Dy5)2

Alexandria ALEX

Alex-ID: agm006004657 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce(Nd2Dy5)2
Alex-ID
agm006004657
Elements
3
Sites
15
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
505.45
ų
Cell a
8.0044
Å
Cell b
8.8974
Å
Cell c
8.8974
Å
α angle
78.33
°
β angle
63.27
°
γ angle
63.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(Nd2Dy5)2
Ce
1.00 · 6.7%
Nd
4.00 · 26.7%
Dy
10.00 · 66.7%

Energy & Stability

Energy above hull
0.2610
eV/atom
Formation energy
0.2580
eV/atom
Corrected total energy
-67.1902
eV
Raw total energy
-67.1902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
19.1951
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB4C10_59_spg139

Decomposition

Nd2Dy7 Nd3Dy5 Ce

Computed at

2023-08-08 07:18:31.713961

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: agm006004657).

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 agm006004657
data_agm006004657
_cell_length_a     8.00445
_cell_length_b     8.89742
_cell_length_c     8.89742
_cell_angle_alpha  78.32635
_cell_angle_beta   63.26795
_cell_angle_gamma  63.26794
_cell_volume       505.45074
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.22597 0.00024 0.54782 1.00000
  Nd2 Nd 0.77379 0.45218 0.00024 1.00000
  Nd3 Nd 0.22621 0.54782 0.99976 1.00000
  Nd4 Nd 0.77403 0.99976 0.45218 1.00000
  Dy1 Dy 0.25000 0.50000 0.50000 1.00000
  Dy2 Dy 0.70620 0.20637 0.79363 1.00000
  Dy3 Dy 0.08742 0.20637 0.20637 1.00000
  Dy4 Dy 0.50016 0.79363 0.79363 1.00000
  Dy5 Dy 0.70621 0.79363 0.20637 1.00000
  Dy6 Dy 0.29380 0.79363 0.20637 1.00000
  Dy7 Dy 0.75000 0.50000 0.50000 1.00000
  Dy8 Dy 0.29379 0.20637 0.79363 1.00000
  Dy9 Dy 0.49984 0.20637 0.20637 1.00000
  Dy10 Dy 0.91258 0.79363 0.79363 1.00000
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