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Y8PAu6

Alexandria ALEX

Alex-ID: agm072321300 · Space group: R-3 (#148)

Basic Information

Formula
Y8PAu6
Alex-ID
agm072321300
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
394.30
ų
Cell a
7.6560
Å
Cell b
7.6560
Å
Cell c
7.6560
Å
α angle
71.98
°
β angle
71.98
°
γ angle
71.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8PAu6
Y
8.00 · 53.3%
P
1.00 · 6.7%
Au
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1323
eV/atom
Formation energy
-0.8044
eV/atom
Corrected total energy
-88.8442
eV
Raw total energy
-88.8441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.6858
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_179_spg148

Decomposition

Y2Au YP YAu

Computed at

2024-10-07 03:52:12.389203

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: agm072321300).

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 agm072321300
data_agm072321300
_cell_length_a     7.65598
_cell_length_b     7.65598
_cell_length_c     7.65598
_cell_angle_alpha  71.97735
_cell_angle_beta   71.97735
_cell_angle_gamma  71.97735
_cell_volume       394.30116
_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
  Y1 Y 0.33306 0.33306 0.33306 1.00000
  Y2 Y 0.66694 0.66694 0.66694 1.00000
  Y3 Y 0.34343 0.83286 0.10162 1.00000
  Y4 Y 0.10162 0.34343 0.83286 1.00000
  Y5 Y 0.83286 0.10162 0.34343 1.00000
  Y6 Y 0.65657 0.16714 0.89838 1.00000
  Y7 Y 0.89838 0.65657 0.16714 1.00000
  Y8 Y 0.16714 0.89838 0.65657 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.47019 0.06545 0.67776 1.00000
  Au2 Au 0.67776 0.47019 0.06545 1.00000
  Au3 Au 0.06545 0.67776 0.47019 1.00000
  Au4 Au 0.52981 0.93455 0.32224 1.00000
  Au5 Au 0.32224 0.52981 0.93455 1.00000
  Au6 Au 0.93455 0.32224 0.52981 1.00000
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