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Pu4In5Au2

Alexandria ALEX

Alex-ID: agm005679728 · Space group: P2/m (#10)

Basic Information

Formula
Pu4In5Au2
Alex-ID
agm005679728
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
268.07
ų
Cell a
3.1394
Å
Cell b
8.0938
Å
Cell c
10.5732
Å
α angle
93.81
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4In5Au2
Pu
4.00 · 36.4%
In
5.00 · 45.5%
Au
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
-0.2745
eV/atom
Corrected total energy
-80.7505
eV
Raw total energy
-80.7505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
30.1416
Total magnetisation
22.7537
μB

Additional Information

Prototype ID

A2B4C5_662_spg10

Decomposition

PuIn3 PuInAu PuIn

Computed at

2023-06-21 17:33:23.292591

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: agm005679728).

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 agm005679728
data_agm005679728
_cell_length_a     3.13942
_cell_length_b     8.09383
_cell_length_c     10.57321
_cell_angle_alpha  93.80645
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       268.07189
_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 0.50000 0.72745 0.54997 1.00000
  Pu2 Pu 0.50000 0.15371 0.88457 1.00000
  Pu3 Pu 0.50000 0.27255 0.45003 1.00000
  Pu4 Pu 0.50000 0.84629 0.11543 1.00000
  In1 In 0.00000 0.56466 0.29309 1.00000
  In2 In 0.00000 0.20399 0.16711 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  In4 In 0.00000 0.79601 0.83289 1.00000
  In5 In 0.00000 0.43534 0.70691 1.00000
  Au1 Au 0.00000 0.05485 0.63607 1.00000
  Au2 Au 0.00000 0.94515 0.36393 1.00000
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