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PaAl11Au

Alexandria ALEX

Alex-ID: agm005703468 · Space group: C2/m (#12)

Basic Information

Formula
PaAl11Au
Alex-ID
agm005703468
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
226.61
ų
Cell a
5.3864
Å
Cell b
7.0514
Å
Cell c
6.9038
Å
α angle
82.26
°
β angle
67.04
°
γ angle
69.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaAl11Au
Pa
1.00 · 7.7%
Al
11.00 · 84.6%
Au
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0695
eV/atom
Formation energy
-0.1120
eV/atom
Corrected total energy
-55.4325
eV
Raw total energy
-55.4325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6217
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

ABC11_0_spg12

Decomposition

PaAl4 Al2Au Al

Computed at

2023-07-01 10:54:49.690247

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: agm005703468).

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 agm005703468
data_agm005703468
_cell_length_a     5.38638
_cell_length_b     7.05139
_cell_length_c     6.90383
_cell_angle_alpha  82.26331
_cell_angle_beta   67.03920
_cell_angle_gamma  69.81259
_cell_volume       226.61072
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.28701 0.21226 0.21333 1.00000
  Al2 Al 0.71299 0.78774 0.78667 1.00000
  Al3 Al 0.49966 0.78774 0.21333 1.00000
  Al4 Al 0.50034 0.21226 0.78667 1.00000
  Al5 Al 0.33555 0.65000 0.64079 1.00000
  Al6 Al 0.66445 0.35000 0.35921 1.00000
  Al7 Al 0.02366 0.35000 0.64079 1.00000
  Al8 Al 0.97634 0.65000 0.35921 1.00000
  Al9 Al 0.00000 0.50000 0.00000 1.00000
  Al10 Al 0.50000 0.00000 0.50000 1.00000
  Al11 Al 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
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