Navigation

HEAS Data Platform · Materials Science Database

Dy3(NiPb2)2

Alexandria ALEX

Alex-ID: agm005674028 · Space group: C2/m (#12)

Basic Information

Formula
Dy3(NiPb2)2
Alex-ID
agm005674028
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
228.11
ų
Cell a
4.5270
Å
Cell b
6.1161
Å
Cell c
9.4822
Å
α angle
70.67
°
β angle
76.19
°
γ angle
68.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3(NiPb2)2
Dy
3.00 · 33.3%
Ni
2.00 · 22.2%
Pb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1602
eV/atom
Formation energy
-0.2521
eV/atom
Corrected total energy
-42.4815
eV
Raw total energy
-42.4815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4794
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_664_spg12

Decomposition

DyNiPb Dy2Ni2Pb Dy2Pb5

Computed at

2023-06-27 17:40:34.882915

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: agm005674028).

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 agm005674028
data_agm005674028
_cell_length_a     4.52697
_cell_length_b     6.11608
_cell_length_c     9.48220
_cell_angle_alpha  70.66924
_cell_angle_beta   76.18966
_cell_angle_gamma  68.27899
_cell_volume       228.11445
_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
  Dy1 Dy 0.31776 0.74670 0.61779 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Dy3 Dy 0.68224 0.25330 0.38221 1.00000
  Ni1 Ni 0.37120 0.94244 0.31515 1.00000
  Ni2 Ni 0.62880 0.05756 0.68485 1.00000
  Pb1 Pb 0.28468 0.33898 0.09165 1.00000
  Pb2 Pb 0.71532 0.66102 0.90835 1.00000
  Pb3 Pb 0.02159 0.29985 0.65696 1.00000
  Pb4 Pb 0.97841 0.70015 0.34304 1.00000
Get direct link