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Nd12DyCd6

Alexandria ALEX

Alex-ID: agm003689403 · Space group: R-3 (#148)

Basic Information

Formula
Nd12DyCd6
Alex-ID
agm003689403
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
579.39
ų
Cell a
8.3418
Å
Cell b
8.3418
Å
Cell c
8.3418
Å
α angle
87.95
°
β angle
87.95
°
γ angle
87.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd12DyCd6
Nd
12.00 · 63.2%
Dy
1.00 · 5.3%
Cd
6.00 · 31.6%

Energy & Stability

Energy above hull
0.0982
eV/atom
Formation energy
-0.0995
eV/atom
Corrected total energy
-69.3034
eV
Raw total energy
-69.3034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.3385
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB6C12_24_spg148

Decomposition

NdDyCd Nd NdCd

Computed at

2022-04-12 01:10:42.837115

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: agm003689403).

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 agm003689403
data_agm003689403
_cell_length_a     8.34183
_cell_length_b     8.34183
_cell_length_c     8.34183
_cell_angle_alpha  87.95239
_cell_angle_beta   87.95239
_cell_angle_gamma  87.95239
_cell_volume       579.39018
_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 0.80769 0.53179 0.43105 1.00000
  Nd2 Nd 0.43105 0.80769 0.53179 1.00000
  Nd3 Nd 0.53179 0.43105 0.80769 1.00000
  Nd4 Nd 0.19231 0.46821 0.56895 1.00000
  Nd5 Nd 0.56895 0.19231 0.46821 1.00000
  Nd6 Nd 0.46821 0.56895 0.19231 1.00000
  Nd7 Nd 0.04487 0.15354 0.38534 1.00000
  Nd8 Nd 0.84646 0.61466 0.95513 1.00000
  Nd9 Nd 0.61466 0.95513 0.84646 1.00000
  Nd10 Nd 0.95513 0.84646 0.61466 1.00000
  Nd11 Nd 0.15354 0.38534 0.04487 1.00000
  Nd12 Nd 0.38534 0.04487 0.15354 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.73803 0.88629 0.25852 1.00000
  Cd2 Cd 0.74148 0.26197 0.11371 1.00000
  Cd3 Cd 0.11371 0.74148 0.26197 1.00000
  Cd4 Cd 0.26197 0.11371 0.74148 1.00000
  Cd5 Cd 0.25852 0.73803 0.88629 1.00000
  Cd6 Cd 0.88629 0.25852 0.73803 1.00000
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