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PAu5

Alexandria ALEX

Alex-ID: agm005430158 · Space group: Cm (#8)

Basic Information

Formula
PAu5
Alex-ID
agm005430158
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
108.46
ų
Cell a
5.4888
Å
Cell b
5.4888
Å
Cell c
7.1815
Å
α angle
78.83
°
β angle
78.83
°
γ angle
30.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PAu5
P
1.00 · 16.7%
Au
5.00 · 83.3%

Energy & Stability

Energy above hull
0.1950
eV/atom
Formation energy
0.1524
eV/atom
Corrected total energy
-20.8823
eV
Raw total energy
-20.8823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2330
eV
DOS at Fermi level
1.8622
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_2_spg8

Decomposition

PAu Au

Computed at

2023-03-21 17:41:40.175496

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: agm005430158).

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 agm005430158
data_agm005430158
_cell_length_a     5.48884
_cell_length_b     5.48884
_cell_length_c     7.18151
_cell_angle_alpha  78.82588
_cell_angle_beta   78.82588
_cell_angle_gamma  30.77893
_cell_volume       108.45763
_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
  P1 P 0.25933 0.25933 0.97152 1.00000
  Au1 Au 0.96174 0.96174 0.98352 1.00000
  Au2 Au 0.32589 0.32589 0.36129 1.00000
  Au3 Au 0.68858 0.68858 0.70723 1.00000
  Au4 Au 0.61153 0.61153 0.23548 1.00000
  Au5 Au 0.98626 0.98626 0.57430 1.00000
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