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NdDyCd

Alexandria ALEX

Alex-ID: agm017289369 · Space group: Cmcm (#63)

Basic Information

Formula
NdDyCd
Alex-ID
agm017289369
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
175.50
ų
Cell a
3.7686
Å
Cell b
5.4096
Å
Cell c
8.8130
Å
α angle
90.00
°
β angle
102.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDyCd
Nd
2.00 · 33.3%
Dy
2.00 · 33.3%
Cd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0159
eV/atom
Formation energy
-0.1969
eV/atom
Corrected total energy
-21.7809
eV
Raw total energy
-21.7809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0495
eV
DOS at Fermi level
5.8011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_30_spg11

Decomposition

NdDyCd

Computed at

2025-04-16 13:47:10

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: agm017289369).

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 agm017289369
data_agm017289369
_cell_length_a     3.76861
_cell_length_b     5.40962
_cell_length_c     8.81305
_cell_angle_alpha  90.00000
_cell_angle_beta   102.36187
_cell_angle_gamma  90.00000
_cell_volume       175.50365
_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 0.22507 0.25000 0.44948 1.00000
  Nd2 Nd 0.77493 0.75000 0.55052 1.00000
  Dy1 Dy 0.08494 0.75000 0.16961 1.00000
  Dy2 Dy 0.91506 0.25000 0.83039 1.00000
  Cd1 Cd 0.56614 0.25000 0.13308 1.00000
  Cd2 Cd 0.43386 0.75000 0.86692 1.00000
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