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DyY5Pb4

Alexandria ALEX

Alex-ID: agm003656239 · Space group: C2/m (#12)

Basic Information

Formula
DyY5Pb4
Alex-ID
agm003656239
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
317.68
ų
Cell a
3.7787
Å
Cell b
9.5220
Å
Cell c
9.0332
Å
α angle
91.75
°
β angle
102.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyY5Pb4
Dy
1.00 · 10.0%
Y
5.00 · 50.0%
Pb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3513
eV/atom
Formation energy
-0.2300
eV/atom
Corrected total energy
-54.0522
eV
Raw total energy
-54.0522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0216
eV
DOS at Fermi level
10.3730
Total magnetisation
-0.0013
μB

Additional Information

Prototype ID

AB4C5_162_spg12

Decomposition

Dy2(YPb)3 Y5Pb4 Y5Pb3

Computed at

2022-04-08 07:33:28.852801

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: agm003656239).

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 agm003656239
data_agm003656239
_cell_length_a     3.77867
_cell_length_b     9.52201
_cell_length_c     9.03321
_cell_angle_alpha  91.75109
_cell_angle_beta   102.07279
_cell_angle_gamma  90.00000
_cell_volume       317.67571
_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 0.50000 0.00000 0.00000 1.00000
  Y1 Y 0.80728 0.61749 0.61455 1.00000
  Y2 Y 0.84865 0.23892 0.69730 1.00000
  Y3 Y 0.15135 0.76108 0.30270 1.00000
  Y4 Y 0.50000 0.50000 0.00000 1.00000
  Y5 Y 0.19272 0.38251 0.38545 1.00000
  Pb1 Pb 0.31774 0.93302 0.63548 1.00000
  Pb2 Pb 0.97263 0.74952 0.94526 1.00000
  Pb3 Pb 0.68226 0.06698 0.36452 1.00000
  Pb4 Pb 0.02737 0.25048 0.05474 1.00000
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