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P2H2Au5

Alexandria ALEX

Alex-ID: agm007186159 · Space group: C2/m (#12)

Basic Information

Formula
P2H2Au5
Alex-ID
agm007186159
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
150.34
ų
Cell a
3.2198
Å
Cell b
6.3245
Å
Cell c
7.7774
Å
α angle
103.51
°
β angle
102.16
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P2H2Au5
P
2.00 · 22.2%
H
2.00 · 22.2%
Au
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1278
eV/atom
Formation energy
0.0496
eV/atom
Corrected total energy
-33.2396
eV
Raw total energy
-33.2396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3757
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_304_spg12

Decomposition

PH3 Au PAu

Computed at

2024-05-29 05:22:52.059038

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: agm007186159).

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 agm007186159
data_agm007186159
_cell_length_a     3.21978
_cell_length_b     6.32447
_cell_length_c     7.77738
_cell_angle_alpha  103.50526
_cell_angle_beta   102.16219
_cell_angle_gamma  89.94941
_cell_volume       150.34361
_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 0.76298 0.39437 0.52474 1.00000
  P2 P 0.23698 0.60563 0.47525 1.00000
  H1 H 0.02121 0.30233 0.04631 1.00000
  H2 H 0.97882 0.69766 0.95369 1.00000
  Au1 Au 0.66479 0.04667 0.32607 1.00000
  Au2 Au 0.33522 0.95333 0.67393 1.00000
  Au3 Au 0.08673 0.65355 0.17667 1.00000
  Au4 Au 0.91326 0.34644 0.82333 1.00000
  Au5 Au 0.00001 0.00001 0.00000 1.00000
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