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Sb2PbAu5

Alexandria ALEX

Alex-ID: agm005906166 · Space group: P2_1/m (#11)

Basic Information

Formula
Sb2PbAu5
Alex-ID
agm005906166
Elements
3
Sites
16
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
368.84
ų
Cell a
5.0350
Å
Cell b
7.3672
Å
Cell c
12.2789
Å
α angle
90.00
°
β angle
90.00
°
γ angle
125.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb2PbAu5
Sb
4.00 · 25.0%
Pb
2.00 · 12.5%
Au
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
-0.0043
eV/atom
Corrected total energy
-56.7491
eV
Raw total energy
-56.7491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5634
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_1211_spg11

Decomposition

PbAu2 Au SbAu

Computed at

2023-09-04 09:33:19

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: agm005906166).

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 agm005906166
data_agm005906166
_cell_length_a     5.03496
_cell_length_b     7.36721
_cell_length_c     12.27894
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  125.92453
_cell_volume       368.83567
_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
  Sb1 Sb 0.90697 0.69061 0.42851 1.00000
  Sb2 Sb 0.90697 0.69061 0.07149 1.00000
  Sb3 Sb 0.09303 0.30939 0.57149 1.00000
  Sb4 Sb 0.09303 0.30939 0.92851 1.00000
  Pb1 Pb 0.66322 0.40990 0.75000 1.00000
  Pb2 Pb 0.33678 0.59010 0.25000 1.00000
  Au1 Au 0.09173 0.88457 0.86180 1.00000
  Au2 Au 0.09173 0.88457 0.63820 1.00000
  Au3 Au 0.48322 0.77465 0.53140 1.00000
  Au4 Au 0.48322 0.77465 0.96860 1.00000
  Au5 Au 0.31354 0.00550 0.25000 1.00000
  Au6 Au 0.68646 0.99450 0.75000 1.00000
  Au7 Au 0.51678 0.22535 0.46860 1.00000
  Au8 Au 0.51678 0.22535 0.03140 1.00000
  Au9 Au 0.90827 0.11543 0.13820 1.00000
  Au10 Au 0.90827 0.11543 0.36180 1.00000
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