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Dy5PtPb3

Alexandria ALEX

Alex-ID: agm049129478 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
Dy5PtPb3
Alex-ID
agm049129478
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
500.60
ų
Cell a
9.2457
Å
Cell b
9.2457
Å
Cell c
6.7621
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5PtPb3
Dy
10.00 · 55.6%
Pt
2.00 · 11.1%
Pb
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7010
eV/atom
Corrected total energy
-93.0815
eV
Raw total energy
-93.0815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9601
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_148_spg193

Decomposition

Dy5PtPb3

Computed at

2024-09-13 13:32:46.673085

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: agm049129478).

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 agm049129478
data_agm049129478
_cell_length_a     9.24570
_cell_length_b     9.24570
_cell_length_c     6.76213
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       500.60283
_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 0.00000 0.75440 0.75000 1.00000
  Dy2 Dy 0.24560 0.00000 0.25000 1.00000
  Dy3 Dy 0.75440 0.00000 0.75000 1.00000
  Dy4 Dy 0.33333 0.66667 0.50000 1.00000
  Dy5 Dy 0.00000 0.24560 0.25000 1.00000
  Dy6 Dy 0.66667 0.33333 0.50000 1.00000
  Dy7 Dy 0.75440 0.75440 0.25000 1.00000
  Dy8 Dy 0.24560 0.24560 0.75000 1.00000
  Dy9 Dy 0.33333 0.66667 0.00000 1.00000
  Dy10 Dy 0.66667 0.33333 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.39986 0.39986 0.25000 1.00000
  Pb2 Pb 0.00000 0.39986 0.75000 1.00000
  Pb3 Pb 0.00000 0.60014 0.25000 1.00000
  Pb4 Pb 0.60014 0.00000 0.25000 1.00000
  Pb5 Pb 0.39986 0.00000 0.75000 1.00000
  Pb6 Pb 0.60014 0.60014 0.75000 1.00000
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