Navigation

HEAS Data Platform · Materials Science Database

NdDy7Cd4

Alexandria ALEX

Alex-ID: agm003666074 · Space group: C2/m (#12)

Basic Information

Formula
NdDy7Cd4
Alex-ID
agm003666074
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
348.13
ų
Cell a
5.7251
Å
Cell b
9.0118
Å
Cell c
7.9013
Å
α angle
69.96
°
β angle
68.76
°
γ angle
71.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy7Cd4
Nd
1.00 · 8.3%
Dy
7.00 · 58.3%
Cd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2238
eV/atom
Formation energy
0.0076
eV/atom
Corrected total energy
-40.6020
eV
Raw total energy
-40.6020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
14.3060
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C7_86_spg12

Decomposition

NdDyCd Dy2Cd

Computed at

2022-04-08 16:45:47.049359

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: agm003666074).

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 agm003666074
data_agm003666074
_cell_length_a     5.72509
_cell_length_b     9.01184
_cell_length_c     7.90125
_cell_angle_alpha  69.96119
_cell_angle_beta   68.75911
_cell_angle_gamma  71.47958
_cell_volume       348.13244
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.79457 0.87991 0.53094 1.00000
  Dy2 Dy 0.20543 0.12009 0.46906 1.00000
  Dy3 Dy 0.07130 0.58657 0.27082 1.00000
  Dy4 Dy 0.92870 0.41343 0.72918 1.00000
  Dy5 Dy 0.26360 0.69195 0.78085 1.00000
  Dy6 Dy 0.50000 0.00000 0.00000 1.00000
  Dy7 Dy 0.73640 0.30805 0.21915 1.00000
  Cd1 Cd 0.54102 0.28854 0.62941 1.00000
  Cd2 Cd 0.45898 0.71146 0.37059 1.00000
  Cd3 Cd 0.68219 0.65914 0.97648 1.00000
  Cd4 Cd 0.31781 0.34086 0.02352 1.00000
Get direct link