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Nd2DyPb3

Alexandria ALEX

Alex-ID: agm016479880 · Space group: C2/c (#15)

Basic Information

Formula
Nd2DyPb3
Alex-ID
agm016479880
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
361.15
ų
Cell a
6.5343
Å
Cell b
6.4717
Å
Cell c
9.3073
Å
α angle
100.60
°
β angle
110.64
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2DyPb3
Nd
4.00 · 33.3%
Dy
2.00 · 16.7%
Pb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0682
eV/atom
Formation energy
-0.4907
eV/atom
Corrected total energy
-56.4354
eV
Raw total energy
-56.4354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0615
eV
DOS at Fermi level
6.0904
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1839_spg74

Decomposition

Nd2Dy3Pb4 NdPb2 NdPb

Computed at

2025-04-14 04:22:41

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: agm016479880).

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 agm016479880
data_agm016479880
_cell_length_a     6.53434
_cell_length_b     6.47167
_cell_length_c     9.30733
_cell_angle_alpha  100.59726
_cell_angle_beta   110.64254
_cell_angle_gamma  89.98269
_cell_volume       361.14592
_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 0.45410 0.39997 0.66443 1.00000
  Nd2 Nd 0.21000 0.89972 0.66435 1.00000
  Nd3 Nd 0.79000 0.10028 0.33565 1.00000
  Nd4 Nd 0.54590 0.60003 0.33557 1.00000
  Dy1 Dy 0.12066 0.24997 0.99995 1.00000
  Dy2 Dy 0.87934 0.75003 0.00005 1.00000
  Pb1 Pb 0.38048 0.74981 0.99986 1.00000
  Pb2 Pb 0.61952 0.25019 0.00014 1.00000
  Pb3 Pb 0.72429 0.92309 0.67756 1.00000
  Pb4 Pb 0.04690 0.57695 0.32212 1.00000
  Pb5 Pb 0.95310 0.42305 0.67788 1.00000
  Pb6 Pb 0.27571 0.07691 0.32244 1.00000
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