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YPb

Alexandria ALEX

Alex-ID: agm005481571 · Space group: Cm (#8)

Basic Information

Formula
YPb
Alex-ID
agm005481571
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
180.34
ų
Cell a
6.2936
Å
Cell b
6.2936
Å
Cell c
8.2650
Å
α angle
77.67
°
β angle
77.67
°
γ angle
34.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YPb
Y
3.00 · 50.0%
Pb
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1181
eV/atom
Formation energy
-0.4181
eV/atom
Corrected total energy
-33.0230
eV
Raw total energy
-33.0230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5645
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1680_spg8

Decomposition

Y5Pb4 YPb2

Computed at

2023-03-22 02:14:32.856663

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: agm005481571).

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 agm005481571
data_agm005481571
_cell_length_a     6.29364
_cell_length_b     6.29364
_cell_length_c     8.26501
_cell_angle_alpha  77.67253
_cell_angle_beta   77.67253
_cell_angle_gamma  34.41449
_cell_volume       180.34456
_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 0.35537 0.35537 0.32319 1.00000
  Y2 Y 0.01372 0.01372 0.61456 1.00000
  Y3 Y 0.18566 0.18566 0.96846 1.00000
  Pb1 Pb 0.91661 0.91661 0.99234 1.00000
  Pb2 Pb 0.74078 0.74078 0.63637 1.00000
  Pb3 Pb 0.62120 0.62120 0.29840 1.00000
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