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Dy4Ni2Pb

Alexandria ALEX

Alex-ID: agm003459396 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Dy4Ni2Pb
Alex-ID
agm003459396
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
179.37
ų
Cell a
4.6780
Å
Cell b
4.6780
Å
Cell c
9.8424
Å
α angle
76.25
°
β angle
76.25
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Ni2Pb
Dy
4.00 · 57.1%
Ni
2.00 · 28.6%
Pb
1.00 · 14.3%

Energy & Stability

Energy above hull
0.2288
eV/atom
Formation energy
-0.2391
eV/atom
Corrected total energy
-35.3650
eV
Raw total energy
-35.3650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
5.7243
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_112_spg166

Decomposition

Dy12Ni6Pb Dy5Pb3 DyNi

Computed at

2022-02-28 21:30:08.946857

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: agm003459396).

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 agm003459396
data_agm003459396
_cell_length_a     4.67803
_cell_length_b     4.67803
_cell_length_c     9.84242
_cell_angle_alpha  76.25235
_cell_angle_beta   76.25235
_cell_angle_gamma  60.00000
_cell_volume       179.37334
_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 0.38934 0.38934 0.83197 1.00000
  Dy2 Dy 0.20077 0.20077 0.39769 1.00000
  Dy3 Dy 0.79923 0.79923 0.60231 1.00000
  Dy4 Dy 0.61066 0.61066 0.16803 1.00000
  Ni1 Ni 0.10094 0.10094 0.69719 1.00000
  Ni2 Ni 0.89906 0.89906 0.30281 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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