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Y(Pb2Au)4

Alexandria ALEX

Alex-ID: agm098066802 · Space group: Pm (#6)

Basic Information

Formula
Y(Pb2Au)4
Alex-ID
agm098066802
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
361.27
ų
Cell a
4.6873
Å
Cell b
9.1795
Å
Cell c
9.0232
Å
α angle
68.52
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(Pb2Au)4
Y
1.00 · 7.7%
Pb
8.00 · 61.5%
Au
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1309
eV/atom
Formation energy
-0.1097
eV/atom
Corrected total energy
-50.6652
eV
Raw total energy
-50.6652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9266
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1340_spg6

Decomposition

Pb2Au YAu3 Pb

Computed at

2025-06-19 20:40:14

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: agm098066802).

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 agm098066802
data_agm098066802
_cell_length_a     4.68732
_cell_length_b     9.17950
_cell_length_c     9.02321
_cell_angle_alpha  68.51586
_cell_angle_beta   90.00591
_cell_angle_gamma  89.99812
_cell_volume       361.26802
_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 0.69268 0.09242 0.00940 1.00000
  Pb1 Pb 0.69219 0.06421 0.38281 1.00000
  Pb2 Pb 0.69220 0.62662 0.23175 1.00000
  Pb3 Pb 0.69205 0.68043 0.63553 1.00000
  Pb4 Pb 0.69234 0.28300 0.58611 1.00000
  Pb5 Pb 0.19219 0.87172 0.26526 1.00000
  Pb6 Pb 0.19209 0.33797 0.24679 1.00000
  Pb7 Pb 0.19220 0.38279 0.82639 1.00000
  Pb8 Pb 0.19202 0.71804 0.92642 1.00000
  Au1 Au 0.19281 0.06098 0.82180 1.00000
  Au2 Au 0.69226 0.42785 0.00765 1.00000
  Au3 Au 0.19259 0.52796 0.47495 1.00000
  Au4 Au 0.19239 0.92601 0.58513 1.00000
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