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Nd3Dy2Cd3

Alexandria ALEX

Alex-ID: agm003328461 · Space group: Immm (#71)

Basic Information

Formula
Nd3Dy2Cd3
Alex-ID
agm003328461
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
235.13
ų
Cell a
3.7812
Å
Cell b
5.5122
Å
Cell c
11.7657
Å
α angle
103.55
°
β angle
99.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Dy2Cd3
Nd
3.00 · 37.5%
Dy
2.00 · 25.0%
Cd
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-0.2304
eV/atom
Corrected total energy
-28.1386
eV
Raw total energy
-28.1386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
10.9457
Total magnetisation
0.0349
μB

Additional Information

Prototype ID

A2B3C3_128_spg71

Decomposition

NdDyCd NdCd

Computed at

2022-01-22 15:55:06.655495

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: agm003328461).

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 agm003328461
data_agm003328461
_cell_length_a     3.78125
_cell_length_b     5.51217
_cell_length_c     11.76573
_cell_angle_alpha  103.54723
_cell_angle_beta   99.24689
_cell_angle_gamma  90.00000
_cell_volume       235.12934
_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 0.62402 0.62402 0.24803 1.00000
  Nd2 Nd 0.37598 0.37598 0.75197 1.00000
  Nd3 Nd 0.50000 0.00000 0.00000 1.00000
  Dy1 Dy 0.73481 0.23481 0.46962 1.00000
  Dy2 Dy 0.26519 0.76519 0.53038 1.00000
  Cd1 Cd 0.12078 0.12078 0.24157 1.00000
  Cd2 Cd 0.00000 0.50000 0.00000 1.00000
  Cd3 Cd 0.87922 0.87922 0.75843 1.00000
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