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PaGa3Au5

Alexandria ALEX

Alex-ID: agm072354085 · Space group: P1 (#1)

Basic Information

Formula
PaGa3Au5
Alex-ID
agm072354085
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
177.61
ų
Cell a
4.9746
Å
Cell b
5.8647
Å
Cell c
7.1825
Å
α angle
115.65
°
β angle
101.09
°
γ angle
99.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaGa3Au5
Pa
1.00 · 11.1%
Ga
3.00 · 33.3%
Au
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0833
eV/atom
Formation energy
-0.2312
eV/atom
Corrected total energy
-37.0545
eV
Raw total energy
-37.0545
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9549
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1265_spg8

Decomposition

GaAu PaAu3 Ga2Au

Computed at

2024-09-24 09:27:35.704203

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: agm072354085).

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 agm072354085
data_agm072354085
_cell_length_a     4.97459
_cell_length_b     5.86466
_cell_length_c     7.18245
_cell_angle_alpha  115.65033
_cell_angle_beta   101.08960
_cell_angle_gamma  99.78059
_cell_volume       177.61461
_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
  Pa1 Pa 0.02193 0.07890 0.11870 1.00000
  Ga1 Ga 0.18949 0.42096 0.60092 1.00000
  Ga2 Ga 0.42150 0.01126 0.80064 1.00000
  Ga3 Ga 0.60136 0.18041 0.44345 1.00000
  Au1 Au 0.86454 0.91478 0.63988 1.00000
  Au2 Au 0.21598 0.71797 0.36437 1.00000
  Au3 Au 0.84425 0.45790 0.87783 1.00000
  Au4 Au 0.61660 0.43255 0.21554 1.00000
  Au5 Au 0.43456 0.73548 0.01920 1.00000
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