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P3Au4

Alexandria ALEX

Alex-ID: agm005487914 · Space group: I4/mmm (#139)

Basic Information

Formula
P3Au4
Alex-ID
agm005487914
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
132.98
ų
Cell a
11.0989
Å
Cell b
11.0989
Å
Cell c
11.0989
Å
α angle
161.83
°
β angle
161.83
°
γ angle
25.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P3Au4
P
3.00 · 42.9%
Au
4.00 · 57.1%

Energy & Stability

Energy above hull
0.4797
eV/atom
Formation energy
0.3702
eV/atom
Corrected total energy
-26.7480
eV
Raw total energy
-26.7480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3110
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_16_spg71

Decomposition

PAu Au

Computed at

2023-03-18 00:55:34.888336

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: agm005487914).

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 agm005487914
data_agm005487914
_cell_length_a     11.09891
_cell_length_b     11.09891
_cell_length_c     11.09891
_cell_angle_alpha  161.82530
_cell_angle_beta   161.82530
_cell_angle_gamma  25.81303
_cell_volume       132.97579
_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 0.00000 0.00000 0.00000 1.00000
  P2 P 0.67840 0.67840 0.00000 1.00000
  P3 P 0.32160 0.32160 0.00000 1.00000
  Au1 Au 0.84942 0.84942 0.00000 1.00000
  Au2 Au 0.15058 0.15058 0.00000 1.00000
  Au3 Au 0.56281 0.56281 0.00000 1.00000
  Au4 Au 0.43719 0.43719 0.00000 1.00000
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