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PuGeAu11

Alexandria ALEX

Alex-ID: agm005693343 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
PuGeAu11
Alex-ID
agm005693343
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
255.36
ų
Cell a
5.4931
Å
Cell b
7.1635
Å
Cell c
7.3189
Å
α angle
83.72
°
β angle
67.96
°
γ angle
73.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuGeAu11
Pu
1.00 · 7.7%
Ge
1.00 · 7.7%
Au
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0430
eV/atom
Formation energy
-0.0796
eV/atom
Corrected total energy
-56.0347
eV
Raw total energy
-56.0347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
22.7482
Total magnetisation
5.7492
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

PuAu5 Pu3Ge4Au7 Au

Computed at

2023-06-29 16:09:52.780607

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: agm005693343).

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 agm005693343
data_agm005693343
_cell_length_a     5.49305
_cell_length_b     7.16355
_cell_length_c     7.31893
_cell_angle_alpha  83.72028
_cell_angle_beta   67.95942
_cell_angle_gamma  73.05331
_cell_volume       255.35843
_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
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.32117 0.21584 0.20932 1.00000
  Au2 Au 0.67883 0.78416 0.79068 1.00000
  Au3 Au 0.46951 0.78416 0.20932 1.00000
  Au4 Au 0.53049 0.21584 0.79068 1.00000
  Au5 Au 0.31242 0.65236 0.64300 1.00000
  Au6 Au 0.68758 0.34764 0.35700 1.00000
  Au7 Au 0.04459 0.34764 0.64300 1.00000
  Au8 Au 0.95541 0.65236 0.35700 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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