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PuInAu11

Alexandria ALEX

Alex-ID: agm005703323 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
PuInAu11
Alex-ID
agm005703323
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.85
ų
Cell a
5.6256
Å
Cell b
7.5448
Å
Cell c
7.1483
Å
α angle
81.78
°
β angle
66.83
°
γ angle
68.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuInAu11
Pu
1.00 · 7.7%
In
1.00 · 7.7%
Au
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
-0.1191
eV/atom
Corrected total energy
-54.7006
eV
Raw total energy
-54.7006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
21.1652
Total magnetisation
5.6139
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

InAu7 In3Au10 PuAu5

Computed at

2023-06-29 15:35:33.060626

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: agm005703323).

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 agm005703323
data_agm005703323
_cell_length_a     5.62560
_cell_length_b     7.54482
_cell_length_c     7.14832
_cell_angle_alpha  81.77789
_cell_angle_beta   66.82814
_cell_angle_gamma  68.68828
_cell_volume       259.85434
_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
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.29223 0.21258 0.21348 1.00000
  Au2 Au 0.70777 0.78742 0.78652 1.00000
  Au3 Au 0.49429 0.78742 0.21348 1.00000
  Au4 Au 0.50571 0.21258 0.78652 1.00000
  Au5 Au 0.33998 0.65936 0.65031 1.00000
  Au6 Au 0.66002 0.34064 0.34969 1.00000
  Au7 Au 0.00971 0.34064 0.65031 1.00000
  Au8 Au 0.99029 0.65936 0.34969 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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