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P3H12Au

Alexandria ALEX

Alex-ID: agm006407447 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
P3H12Au
Alex-ID
agm006407447
Elements
3
Sites
32
Space group
R-3c (#167)
Crystal system
trigonal
Volume
465.23
ų
Cell a
9.9191
Å
Cell b
9.9191
Å
Cell c
9.9191
Å
α angle
46.28
°
β angle
46.28
°
γ angle
46.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P3H12Au
P
6.00 · 18.8%
H
24.00 · 75.0%
Au
2.00 · 6.3%

Energy & Stability

Energy above hull
0.1597
eV/atom
Formation energy
0.0435
eV/atom
Corrected total energy
-115.3769
eV
Raw total energy
-115.3769
eV

Electronic Structure

Indirect band gap
0.2887
eV
Direct band gap
0.7106
eV
DOS at Fermi level
3.4398
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_85_spg161

Decomposition

PH4 Au

Computed at

2024-08-16 04:42:35.685314

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: agm006407447).

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 agm006407447
data_agm006407447
_cell_length_a     9.91908
_cell_length_b     9.91908
_cell_length_c     9.91908
_cell_angle_alpha  46.27942
_cell_angle_beta   46.27942
_cell_angle_gamma  46.27942
_cell_volume       465.23181
_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 0.66822 0.02593 0.30988 1.00000
  P2 P 0.52593 0.16822 0.80988 1.00000
  P3 P 0.80988 0.52593 0.16822 1.00000
  P4 P 0.02593 0.30988 0.66822 1.00000
  P5 P 0.30988 0.66822 0.02593 1.00000
  P6 P 0.16822 0.80988 0.52593 1.00000
  H1 H 0.90315 0.17002 0.79549 1.00000
  H2 H 0.66605 0.04081 0.93251 1.00000
  H3 H 0.71445 0.67656 0.02965 1.00000
  H4 H 0.80621 0.12212 0.15861 1.00000
  H5 H 0.62212 0.30621 0.65861 1.00000
  H6 H 0.17656 0.21445 0.52965 1.00000
  H7 H 0.54081 0.16605 0.43251 1.00000
  H8 H 0.67656 0.02965 0.71445 1.00000
  H9 H 0.67002 0.40315 0.29549 1.00000
  H10 H 0.93251 0.66605 0.04081 1.00000
  H11 H 0.65861 0.62212 0.30621 1.00000
  H12 H 0.40315 0.29549 0.67002 1.00000
  H13 H 0.21445 0.52965 0.17656 1.00000
  H14 H 0.79549 0.90315 0.17002 1.00000
  H15 H 0.12212 0.15861 0.80621 1.00000
  H16 H 0.16605 0.43251 0.54081 1.00000
  H17 H 0.43251 0.54081 0.16605 1.00000
  H18 H 0.52965 0.17656 0.21445 1.00000
  H19 H 0.29549 0.67002 0.40315 1.00000
  H20 H 0.15861 0.80621 0.12212 1.00000
  H21 H 0.30621 0.65861 0.62212 1.00000
  H22 H 0.17002 0.79549 0.90315 1.00000
  H23 H 0.04081 0.93251 0.66605 1.00000
  H24 H 0.02965 0.71445 0.67656 1.00000
  Au1 Au 0.91797 0.91797 0.91797 1.00000
  Au2 Au 0.41797 0.41797 0.41797 1.00000
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