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CeNd6Dy5

Alexandria ALEX

Alex-ID: agm006118769 · Space group: Immm (#71)

Basic Information

Formula
CeNd6Dy5
Alex-ID
agm006118769
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
400.01
ų
Cell a
5.1251
Å
Cell b
10.1800
Å
Cell c
9.5532
Å
α angle
122.20
°
β angle
105.57
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd6Dy5
Nd
6.00 · 50.0%
Ce
1.00 · 8.3%
Dy
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0425
eV/atom
Formation energy
0.0400
eV/atom
Corrected total energy
-57.1067
eV
Raw total energy
-57.1067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
20.0272
Total magnetisation
1.1039
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Nd3Dy5 Ce Nd

Computed at

2023-08-24 00:32:01.074261

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: agm006118769).

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 agm006118769
data_agm006118769
_cell_length_a     5.12509
_cell_length_b     10.18003
_cell_length_c     9.55321
_cell_angle_alpha  122.20039
_cell_angle_beta   105.56839
_cell_angle_gamma  89.98397
_cell_volume       400.01040
_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 0.83490 0.58526 0.66981 1.00000
  Nd2 Nd 0.83491 0.08455 0.66981 1.00000
  Nd3 Nd 0.50001 0.75162 0.00000 1.00000
  Nd4 Nd 0.49999 0.24838 1.00000 1.00000
  Nd5 Nd 0.16509 0.91545 0.33019 1.00000
  Nd6 Nd 0.16510 0.41474 0.33019 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.66579 0.16579 0.33159 1.00000
  Dy2 Dy 0.33229 0.33229 0.66458 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Dy4 Dy 0.66771 0.66771 0.33542 1.00000
  Dy5 Dy 0.33421 0.83421 0.66841 1.00000
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