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PaAlAu11

Alexandria ALEX

Alex-ID: agm005703464 · Space group: C2/m (#12)

Basic Information

Formula
PaAlAu11
Alex-ID
agm005703464
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
249.75
ų
Cell a
5.4949
Å
Cell b
7.1934
Å
Cell c
7.2877
Å
α angle
82.38
°
β angle
67.85
°
γ angle
69.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaAlAu11
Pa
1.00 · 7.7%
Al
1.00 · 7.7%
Au
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0757
eV/atom
Formation energy
-0.1374
eV/atom
Corrected total energy
-51.0815
eV
Raw total energy
-51.0815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.6160
Total magnetisation
1.2400
μB

Additional Information

Prototype ID

ABC11_0_spg12

Decomposition

PaAu4 AlAu4 Au

Computed at

2023-06-29 14:54:30.865750

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: agm005703464).

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 agm005703464
data_agm005703464
_cell_length_a     5.49491
_cell_length_b     7.19340
_cell_length_c     7.28767
_cell_angle_alpha  82.37926
_cell_angle_beta   67.85197
_cell_angle_gamma  69.40476
_cell_volume       249.75321
_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 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.31279 0.21490 0.20623 1.00000
  Au2 Au 0.68721 0.78510 0.79377 1.00000
  Au3 Au 0.48099 0.78510 0.20623 1.00000
  Au4 Au 0.51901 0.21490 0.79377 1.00000
  Au5 Au 0.33830 0.65233 0.66417 1.00000
  Au6 Au 0.66170 0.34767 0.33583 1.00000
  Au7 Au 0.99753 0.34767 0.66417 1.00000
  Au8 Au 0.00247 0.65233 0.33583 1.00000
  Au9 Au 0.00000 0.50000 0.00000 1.00000
  Au10 Au 0.50000 0.00000 0.50000 1.00000
  Au11 Au 0.00000 0.00000 0.50000 1.00000
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