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DyPb3

Alexandria ALEX

Alex-ID: agm002269142 · Space group: P6_3/mmc (#194)

Basic Information

Formula
DyPb3
Alex-ID
agm002269142
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
235.33
ų
Cell a
6.0561
Å
Cell b
6.6985
Å
Cell c
6.6985
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyPb3
Pb
6.00 · 75.0%
Dy
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
-0.2540
eV/atom
Corrected total energy
-33.4895
eV
Raw total energy
-33.4895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
5.6216
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

Dy2Pb5 Pb

Computed at

2018-09-18 11:56:01

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: agm002269142).

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 agm002269142
data_agm002269142
_cell_length_a     6.05614
_cell_length_b     6.69853
_cell_length_c     6.69853
_cell_angle_alpha  119.99984
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       235.33465
_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
  Pb1 Pb 0.75000 0.83245 0.16755 1.00000
  Pb2 Pb 0.75000 0.33510 0.16757 1.00000
  Pb3 Pb 0.75000 0.83243 0.66490 1.00000
  Pb4 Pb 0.25000 0.16755 0.83245 1.00000
  Pb5 Pb 0.25000 0.66490 0.83243 1.00000
  Pb6 Pb 0.25000 0.16757 0.33510 1.00000
  Dy1 Dy 0.25000 0.66669 0.33331 1.00000
  Dy2 Dy 0.75000 0.33331 0.66669 1.00000
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