Navigation

HEAS Data Platform · Materials Science Database

Nd7Dy12Pb

Alexandria ALEX

Alex-ID: agm005809173 · Space group: R-3 (#148)

Basic Information

Formula
Nd7Dy12Pb
Alex-ID
agm005809173
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
679.07
ų
Cell a
8.7908
Å
Cell b
8.7908
Å
Cell c
8.7908
Å
α angle
89.07
°
β angle
89.07
°
γ angle
89.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd7Dy12Pb
Nd
7.00 · 35.0%
Dy
12.00 · 60.0%
Pb
1.00 · 5.0%

Energy & Stability

Energy above hull
0.2399
eV/atom
Formation energy
0.1642
eV/atom
Corrected total energy
-89.0763
eV
Raw total energy
-89.0763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
35.0869
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB7C12_23_spg148

Decomposition

Nd2Dy7 Nd3Dy5 Nd3Dy2Pb3

Computed at

2023-07-16 03:58:36.726626

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: agm005809173).

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 agm005809173
data_agm005809173
_cell_length_a     8.79080
_cell_length_b     8.79080
_cell_length_c     8.79080
_cell_angle_alpha  89.07228
_cell_angle_beta   89.07228
_cell_angle_gamma  89.07228
_cell_volume       679.07162
_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 0.21480 0.62456 0.76832 1.00000
  Nd2 Nd 0.37544 0.23168 0.78520 1.00000
  Nd3 Nd 0.23168 0.78520 0.37544 1.00000
  Nd4 Nd 0.50000 0.50000 0.50000 1.00000
  Nd5 Nd 0.76832 0.21480 0.62456 1.00000
  Nd6 Nd 0.62456 0.76832 0.21480 1.00000
  Nd7 Nd 0.78520 0.37544 0.23168 1.00000
  Dy1 Dy 0.00578 0.33782 0.88604 1.00000
  Dy2 Dy 0.66218 0.11396 0.99422 1.00000
  Dy3 Dy 0.46260 0.12213 0.34207 1.00000
  Dy4 Dy 0.87787 0.65793 0.53740 1.00000
  Dy5 Dy 0.11396 0.99422 0.66218 1.00000
  Dy6 Dy 0.65793 0.53740 0.87787 1.00000
  Dy7 Dy 0.34207 0.46260 0.12213 1.00000
  Dy8 Dy 0.88604 0.00578 0.33782 1.00000
  Dy9 Dy 0.12213 0.34207 0.46260 1.00000
  Dy10 Dy 0.53740 0.87787 0.65793 1.00000
  Dy11 Dy 0.33782 0.88604 0.00578 1.00000
  Dy12 Dy 0.99422 0.66218 0.11396 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
Get direct link