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Sb8PAu4

Alexandria ALEX

Alex-ID: agm097727652 · Space group: P1 (#1)

Basic Information

Formula
Sb8PAu4
Alex-ID
agm097727652
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
361.17
ų
Cell a
4.3971
Å
Cell b
9.6861
Å
Cell c
9.7726
Å
α angle
60.30
°
β angle
91.85
°
γ angle
92.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb8PAu4
Sb
8.00 · 61.5%
P
1.00 · 7.7%
Au
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1477
eV/atom
Formation energy
0.0808
eV/atom
Corrected total energy
-50.4478
eV
Raw total energy
-50.4478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6338
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1510_spg6

Decomposition

Sb2Au PAu Sb

Computed at

2025-06-18 04:12:22

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: agm097727652).

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 agm097727652
data_agm097727652
_cell_length_a     4.39713
_cell_length_b     9.68608
_cell_length_c     9.77263
_cell_angle_alpha  60.30047
_cell_angle_beta   91.84604
_cell_angle_gamma  92.53143
_cell_volume       361.17003
_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 0.53808 0.32704 0.05937 1.00000
  Sb2 Sb 0.68663 0.64112 0.34448 1.00000
  Sb3 Sb 0.01986 0.67955 0.67749 1.00000
  Sb4 Sb 0.43697 0.10081 0.55876 1.00000
  Sb5 Sb 0.41208 0.98424 0.28402 1.00000
  Sb6 Sb 0.18734 0.43921 0.33403 1.00000
  Sb7 Sb 0.45541 0.26445 0.79112 1.00000
  Sb8 Sb 0.55114 0.75739 0.84263 1.00000
  P1 P 0.38097 0.97284 0.01243 1.00000
  Au1 Au 0.88079 0.86703 0.02850 1.00000
  Au2 Au 0.06089 0.51839 0.01400 1.00000
  Au3 Au 0.96581 0.42186 0.62182 1.00000
  Au4 Au 0.92403 0.02608 0.43134 1.00000
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