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Y2Pb3

Alexandria ALEX

Alex-ID: agm005530643 · Space group: Fdd2 (#43)

Basic Information

Formula
Y2Pb3
Alex-ID
agm005530643
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
287.30
ų
Cell a
6.5214
Å
Cell b
6.4428
Å
Cell c
8.5724
Å
α angle
78.90
°
β angle
67.64
°
γ angle
59.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Pb3
Y
4.00 · 40.0%
Pb
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0412
eV/atom
Formation energy
-0.4094
eV/atom
Corrected total energy
-52.1964
eV
Raw total energy
-52.1964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
5.6888
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Y5Pb4 YPb2

Computed at

2023-05-27 13:53:35.282327

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: agm005530643).

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 agm005530643
data_agm005530643
_cell_length_a     6.52142
_cell_length_b     6.44280
_cell_length_c     8.57242
_cell_angle_alpha  78.90088
_cell_angle_beta   67.64327
_cell_angle_gamma  59.59551
_cell_volume       287.29611
_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
  Y1 Y 0.73795 0.42012 0.10435 1.00000
  Y2 Y 0.26241 0.57988 0.89565 1.00000
  Y3 Y 0.90807 0.07988 0.60435 1.00000
  Y4 Y 0.59230 0.92012 0.39565 1.00000
  Pb1 Pb 0.68757 1.00000 1.00000 1.00000
  Pb2 Pb 0.43757 0.50000 0.50000 1.00000
  Pb3 Pb 0.13339 0.38000 0.29507 1.00000
  Pb4 Pb 0.80846 0.62000 0.70493 1.00000
  Pb5 Pb 0.26339 0.12000 0.79507 1.00000
  Pb6 Pb 0.17845 0.88000 0.20493 1.00000
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