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CeNd5Dy

Alexandria ALEX

Alex-ID: agm005807739 · Space group: Immm (#71)

Basic Information

Formula
CeNd5Dy
Alex-ID
agm005807739
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
299.79
ų
Cell a
5.7901
Å
Cell b
7.9237
Å
Cell c
7.9237
Å
α angle
66.48
°
β angle
68.55
°
γ angle
68.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd5Dy
Ce
1.00 · 14.3%
Nd
5.00 · 71.4%
Dy
1.00 · 14.3%

Energy & Stability

Energy above hull
0.8812
eV/atom
Formation energy
0.8803
eV/atom
Corrected total energy
-28.2371
eV
Raw total energy
-28.2371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
15.5721
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC5_428_spg71

Decomposition

Nd3Dy5 Ce Nd

Computed at

2023-07-13 21:43:54.765275

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: agm005807739).

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 agm005807739
data_agm005807739
_cell_length_a     5.79014
_cell_length_b     7.92375
_cell_length_c     7.92375
_cell_angle_alpha  66.48423
_cell_angle_beta   68.54735
_cell_angle_gamma  68.54737
_cell_volume       299.78527
_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 0.75646 0.24359 0.24359 1.00000
  Nd2 Nd 1.00000 0.31668 0.68332 1.00000
  Nd3 Nd 0.50000 0.00000 0.00000 1.00000
  Nd4 Nd 0.00000 0.68332 0.31668 1.00000
  Nd5 Nd 0.24354 0.75641 0.75641 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
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