Navigation

HEAS Data Platform · Materials Science Database

PAu5

Alexandria ALEX

Alex-ID: agm005430164 · Space group: Amm2 (#38)

Basic Information

Formula
PAu5
Alex-ID
agm005430164
Elements
2
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
106.49
ų
Cell a
7.6175
Å
Cell b
7.6175
Å
Cell c
4.8929
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.97
°

Composition

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

Energy & Stability

Energy above hull
0.2225
eV/atom
Formation energy
0.1799
eV/atom
Corrected total energy
-20.7176
eV
Raw total energy
-20.7176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0221
eV
DOS at Fermi level
1.4947
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_269_spg38

Decomposition

PAu Au

Computed at

2023-03-21 17:41:06.351166

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: agm005430164).

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 agm005430164
data_agm005430164
_cell_length_a     7.61752
_cell_length_b     7.61752
_cell_length_c     4.89290
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.97134
_cell_volume       106.48942
_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 0.10941 0.89059 0.50000 1.00000
  Au1 Au 0.00013 0.99987 0.00000 1.00000
  Au2 Au 0.33326 0.66674 0.00000 1.00000
  Au3 Au 0.66484 0.33516 0.00000 1.00000
  Au4 Au 0.45058 0.54942 0.50000 1.00000
  Au5 Au 0.77512 0.22488 0.50000 1.00000
Get direct link