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Dy10PPb6

Alexandria ALEX

Alex-ID: agm023103003 · Space group: P-31m (#162)

Alexandria Database API

Basic Information

Formula
Dy10PPb6
Alex-ID
agm023103003
Elements
3
Sites
17
Space group
P-31m (#162)
Crystal system
trigonal
Volume
480.83
ų
Cell a
9.1455
Å
Cell b
9.1455
Å
Cell c
6.6381
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy10PPb6
Dy
10.00 · 58.8%
P
1.00 · 5.9%
Pb
6.00 · 35.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7080
eV/atom
Corrected total energy
-85.7329
eV
Raw total energy
-85.7329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5576
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C10_42_spg162

Decomposition

Dy10PPb6

Computed at

2024-12-11 22:13:34

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: agm023103003).

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 agm023103003
data_agm023103003
_cell_length_a     9.14548
_cell_length_b     9.14548
_cell_length_c     6.63813
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       480.82758
_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 0.24100 0.24100 0.25324 1.00000
  Dy2 Dy 0.75900 0.00000 0.25324 1.00000
  Dy3 Dy 0.00000 0.75900 0.25324 1.00000
  Dy4 Dy 0.75900 0.75900 0.74676 1.00000
  Dy5 Dy 0.24100 0.00000 0.74676 1.00000
  Dy6 Dy 0.00000 0.24100 0.74676 1.00000
  Dy7 Dy 0.33333 0.66667 0.50000 1.00000
  Dy8 Dy 0.66667 0.33333 0.50000 1.00000
  Dy9 Dy 0.66667 0.33333 0.00000 1.00000
  Dy10 Dy 0.33333 0.66667 0.00000 1.00000
  P1 P 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.60513 0.60513 0.24928 1.00000
  Pb2 Pb 0.39487 0.00000 0.24928 1.00000
  Pb3 Pb 0.00000 0.39487 0.24928 1.00000
  Pb4 Pb 0.39487 0.39487 0.75072 1.00000
  Pb5 Pb 0.60513 0.00000 0.75072 1.00000
  Pb6 Pb 0.00000 0.60513 0.75072 1.00000
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