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Zn(Pb3Au4)2

Alexandria ALEX

Alex-ID: agm072117550 · Space group: P-1 (#2)

Basic Information

Formula
Zn(Pb3Au4)2
Alex-ID
agm072117550
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
353.15
ų
Cell a
5.8956
Å
Cell b
6.0111
Å
Cell c
10.4289
Å
α angle
94.62
°
β angle
98.35
°
γ angle
103.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(Pb3Au4)2
Zn
1.00 · 6.7%
Pb
6.00 · 40.0%
Au
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0531
eV/atom
Formation energy
-0.0567
eV/atom
Corrected total energy
-50.5980
eV
Raw total energy
-50.5980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0849
eV
DOS at Fermi level
4.3236
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_778_spg2

Decomposition

Zn2Au3 ZnAu3 PbAu

Computed at

2024-10-08 16:35:29.674258

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: agm072117550).

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 agm072117550
data_agm072117550
_cell_length_a     5.89562
_cell_length_b     6.01106
_cell_length_c     10.42892
_cell_angle_alpha  94.61923
_cell_angle_beta   98.34544
_cell_angle_gamma  103.43485
_cell_volume       353.15365
_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
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.28571 0.21387 0.50676 1.00000
  Pb2 Pb 0.19729 0.50772 0.88585 1.00000
  Pb3 Pb 0.56836 0.11287 0.83194 1.00000
  Pb4 Pb 0.71429 0.78613 0.49324 1.00000
  Pb5 Pb 0.80271 0.49228 0.11415 1.00000
  Pb6 Pb 0.43164 0.88713 0.16806 1.00000
  Au1 Au 0.04985 0.01750 0.74676 1.00000
  Au2 Au 0.95015 0.98250 0.25324 1.00000
  Au3 Au 0.82487 0.35860 0.63269 1.00000
  Au4 Au 0.29310 0.34552 0.16768 1.00000
  Au5 Au 0.28852 0.69751 0.63780 1.00000
  Au6 Au 0.17513 0.64140 0.36731 1.00000
  Au7 Au 0.70690 0.65448 0.83232 1.00000
  Au8 Au 0.71148 0.30249 0.36220 1.00000
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