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Pa8Ni4Au

Alexandria ALEX

Alex-ID: agm097490482 · Space group: Pm (#6)

Basic Information

Formula
Pa8Ni4Au
Alex-ID
agm097490482
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
276.26
ų
Cell a
4.3313
Å
Cell b
8.5627
Å
Cell c
7.9520
Å
α angle
69.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa8Ni4Au
Pa
8.00 · 61.5%
Ni
4.00 · 30.8%
Au
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1657
eV/atom
Formation energy
-0.1334
eV/atom
Corrected total energy
-104.1361
eV
Raw total energy
-104.1361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.7337
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C8_692_spg1

Decomposition

Pa3Au PaNi Pa

Computed at

2025-06-17 07:47:49

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: agm097490482).

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 agm097490482
data_agm097490482
_cell_length_a     4.33129
_cell_length_b     8.56267
_cell_length_c     7.95197
_cell_angle_alpha  69.50891
_cell_angle_beta   90.00104
_cell_angle_gamma  89.99537
_cell_volume       276.25733
_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 0.23078 0.13735 0.22829 1.00000
  Pa2 Pa 0.23080 0.57403 0.07364 1.00000
  Pa3 Pa 0.23083 0.75360 0.60811 1.00000
  Pa4 Pa 0.23081 0.15125 0.67593 1.00000
  Pa5 Pa 0.73079 0.79509 0.27502 1.00000
  Pa6 Pa 0.73075 0.31414 0.44721 1.00000
  Pa7 Pa 0.73080 0.52248 0.71740 1.00000
  Pa8 Pa 0.73077 0.79639 0.92583 1.00000
  Ni1 Ni 0.23075 0.94985 0.02403 1.00000
  Ni2 Ni 0.73079 0.38018 0.09989 1.00000
  Ni3 Ni 0.23061 0.50938 0.44066 1.00000
  Ni4 Ni 0.73078 0.96012 0.54443 1.00000
  Au1 Au 0.73074 0.15615 0.93956 1.00000
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