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PuInAu6

Alexandria ALEX

Alex-ID: agm005806403 · Space group: C2/m (#12)

Basic Information

Formula
PuInAu6
Alex-ID
agm005806403
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
165.12
ų
Cell a
5.0366
Å
Cell b
4.9199
Å
Cell c
7.7107
Å
α angle
89.93
°
β angle
82.89
°
γ angle
60.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuInAu6
Pu
1.00 · 12.5%
In
1.00 · 12.5%
Au
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-0.2394
eV/atom
Corrected total energy
-38.6809
eV
Raw total energy
-38.6809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
17.4349
Total magnetisation
5.3663
μB

Additional Information

Prototype ID

ABC6_687_spg12

Decomposition

PuAu5 InAu

Computed at

2023-07-24 22:28:43.148610

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: agm005806403).

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 agm005806403
data_agm005806403
_cell_length_a     5.03659
_cell_length_b     4.91986
_cell_length_c     7.71070
_cell_angle_alpha  89.92757
_cell_angle_beta   82.88872
_cell_angle_gamma  60.80170
_cell_volume       165.11912
_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 0.50000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.30679 0.84606 0.65248 1.00000
  Au2 Au 0.62414 0.18745 0.71635 1.00000
  Au3 Au 0.28372 0.35847 0.08153 1.00000
  Au4 Au 0.37586 0.81255 0.28365 1.00000
  Au5 Au 0.69321 0.15394 0.34752 1.00000
  Au6 Au 0.71628 0.64153 0.91847 1.00000
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