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Pa3BiAu5

Alexandria ALEX

Alex-ID: agm072498720 · Space group: Cm (#8)

Basic Information

Formula
Pa3BiAu5
Alex-ID
agm072498720
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
211.00
ų
Cell a
4.0422
Å
Cell b
7.6325
Å
Cell c
7.2650
Å
α angle
101.03
°
β angle
106.12
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3BiAu5
Pa
3.00 · 33.3%
Bi
1.00 · 11.1%
Au
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1676
eV/atom
Formation energy
-0.2675
eV/atom
Corrected total energy
-51.1717
eV
Raw total energy
-51.1717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
11.5902
Total magnetisation
2.0132
μB

Additional Information

Prototype ID

AB3C5_1224_spg8

Decomposition

PaBi2 PaAu2

Computed at

2024-09-25 20:42:40.759230

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: agm072498720).

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 agm072498720
data_agm072498720
_cell_length_a     4.04223
_cell_length_b     7.63248
_cell_length_c     7.26502
_cell_angle_alpha  101.02963
_cell_angle_beta   106.12116
_cell_angle_gamma  90.04910
_cell_volume       211.00393
_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 0.38001 0.32413 0.31457 1.00000
  Pa2 Pa 0.21343 0.67554 0.98222 1.00000
  Pa3 Pa 0.06879 0.99405 0.69120 1.00000
  Bi1 Bi 0.76277 0.02288 0.07958 1.00000
  Au1 Au 0.54878 0.67268 0.65196 1.00000
  Au2 Au 0.03588 0.36270 0.62738 1.00000
  Au3 Au 0.88560 0.63543 0.32528 1.00000
  Au4 Au 0.41634 0.94613 0.38636 1.00000
  Au5 Au 0.69592 0.36907 0.95116 1.00000
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