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CeNd2Dy3

Alexandria ALEX

Alex-ID: agm015340947 · Space group: P2/m (#10)

Basic Information

Formula
CeNd2Dy3
Alex-ID
agm015340947
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
390.42
ų
Cell a
7.1426
Å
Cell b
5.0806
Å
Cell c
10.7587
Å
α angle
90.00
°
β angle
89.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd2Dy3
Ce
2.00 · 16.7%
Nd
4.00 · 33.3%
Dy
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0590
eV/atom
Formation energy
0.0560
eV/atom
Corrected total energy
-57.9073
eV
Raw total energy
-57.9073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
21.7460
Total magnetisation
1.9598
μB

Additional Information

Prototype ID

AB2C3_2965_spg15

Decomposition

Nd3Dy5 Ce Nd

Computed at

2025-04-13 14:25:37

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: agm015340947).

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 agm015340947
data_agm015340947
_cell_length_a     7.14265
_cell_length_b     5.08061
_cell_length_c     10.75865
_cell_angle_alpha  90.00000
_cell_angle_beta   89.94728
_cell_angle_gamma  90.00000
_cell_volume       390.42084
_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 0.50000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.00031 0.00000 0.83230 1.00000
  Nd2 Nd 0.25189 0.50000 0.33675 1.00000
  Nd3 Nd 0.74811 0.50000 0.66325 1.00000
  Nd4 Nd 0.99969 0.00000 0.16770 1.00000
  Dy1 Dy 0.25225 0.50000 0.66566 1.00000
  Dy2 Dy 0.74775 0.50000 0.33434 1.00000
  Dy3 Dy 0.74788 0.50000 0.00115 1.00000
  Dy4 Dy 0.50020 0.00000 0.16564 1.00000
  Dy5 Dy 0.25212 0.50000 0.99885 1.00000
  Dy6 Dy 0.49980 0.00000 0.83436 1.00000
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