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NdDy3Cd

Alexandria ALEX

Alex-ID: agm005772779 · Space group: C2/m (#12)

Basic Information

Formula
NdDy3Cd
Alex-ID
agm005772779
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
304.12
ų
Cell a
3.6979
Å
Cell b
6.7717
Å
Cell c
12.6472
Å
α angle
86.81
°
β angle
90.02
°
γ angle
74.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy3Cd
Nd
2.00 · 20.0%
Dy
6.00 · 60.0%
Cd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
-0.1031
eV/atom
Corrected total energy
-40.0456
eV
Raw total energy
-40.0456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
13.8738
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3_4938_spg12

Decomposition

Dy2Cd Nd3Dy5 Nd

Computed at

2023-07-07 13:41:18.828350

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: agm005772779).

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 agm005772779
data_agm005772779
_cell_length_a     3.69789
_cell_length_b     6.77170
_cell_length_c     12.64723
_cell_angle_alpha  86.80632
_cell_angle_beta   90.02129
_cell_angle_gamma  74.13443
_cell_volume       304.12136
_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 0.23329 0.53387 0.75268 1.00000
  Nd2 Nd 0.76671 0.46613 0.24732 1.00000
  Dy1 Dy 0.14563 0.70853 0.44849 1.00000
  Dy2 Dy 0.36574 0.26753 0.02310 1.00000
  Dy3 Dy 0.03625 0.92807 0.18884 1.00000
  Dy4 Dy 0.85437 0.29147 0.55151 1.00000
  Dy5 Dy 0.96375 0.07193 0.81116 1.00000
  Dy6 Dy 0.63426 0.73247 0.97690 1.00000
  Cd1 Cd 0.55278 0.89414 0.62620 1.00000
  Cd2 Cd 0.44722 0.10586 0.37380 1.00000
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