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P2H5Au2

Alexandria ALEX

Alex-ID: agm006435293 · Space group: Ima2 (#46)

Basic Information

Formula
P2H5Au2
Alex-ID
agm006435293
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
302.60
ų
Cell a
9.0670
Å
Cell b
9.0670
Å
Cell c
9.0670
Å
α angle
153.97
°
β angle
75.70
°
γ angle
110.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P2H5Au2
P
4.00 · 22.2%
H
10.00 · 55.6%
Au
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1292
eV/atom
Formation energy
0.0189
eV/atom
Corrected total energy
-66.8060
eV
Raw total energy
-66.8060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3281
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1727_spg46

Decomposition

PH3 Au PAu

Computed at

2024-02-28 03:41:33.035547

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: agm006435293).

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 agm006435293
data_agm006435293
_cell_length_a     9.06702
_cell_length_b     9.06702
_cell_length_c     9.06702
_cell_angle_alpha  153.97255
_cell_angle_beta   75.69645
_cell_angle_gamma  110.39408
_cell_volume       302.60151
_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 0.17780 0.17780 0.00000 1.00000
  P2 P 0.67780 0.17780 0.50000 1.00000
  P3 P 0.65444 0.09281 0.93837 1.00000
  P4 P 0.15444 0.71607 0.06163 1.00000
  H1 H 0.77620 0.01578 0.24959 1.00000
  H2 H 0.76620 0.52662 0.75041 1.00000
  H3 H 0.27620 0.52662 0.26042 1.00000
  H4 H 0.26620 0.01578 0.73958 1.00000
  H5 H 0.65508 0.18738 0.17897 1.00000
  H6 H 0.00841 0.47612 0.82103 1.00000
  H7 H 0.15508 0.47612 0.96771 1.00000
  H8 H 0.50841 0.18738 0.03229 1.00000
  H9 H 0.07481 0.92166 0.34684 1.00000
  H10 H 0.57481 0.72797 0.65316 1.00000
  Au1 Au 0.45424 0.07396 0.30515 1.00000
  Au2 Au 0.76881 0.14909 0.69485 1.00000
  Au3 Au 0.95424 0.14909 0.88028 1.00000
  Au4 Au 0.26881 0.07396 0.11972 1.00000
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