Navigation

HEAS Data Platform · Materials Science Database

Pu6IrRu2Au3

Alexandria ALEX

Alex-ID: agm047313654 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Pu6IrRu2Au3
Alex-ID
agm047313654
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
258.50
ų
Cell a
7.3598
Å
Cell b
7.3598
Å
Cell c
7.9569
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu6IrRu2Au3
Pu
6.00 · 50.0%
Ir
1.00 · 8.3%
Ru
2.00 · 16.7%
Au
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3593
eV/atom
Corrected total energy
-127.5475
eV
Raw total energy
-127.5475
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
35.4018
Total magnetisation
32.1104
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Pu6IrRu2Au3

Computed at

2024-11-13 14:06:31.383299

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: agm047313654).

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 agm047313654
data_agm047313654
_cell_length_a     7.35979
_cell_length_b     7.35979
_cell_length_c     7.95686
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.14567
_cell_volume       258.50362
_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 0.33293 0.66707 0.27663 1.00000
  Pu2 Pu 0.00000 0.00000 0.72413 1.00000
  Pu3 Pu 0.66707 0.33293 0.72337 1.00000
  Pu4 Pu 0.66707 0.33293 0.27663 1.00000
  Pu5 Pu 0.00000 0.00000 0.27587 1.00000
  Pu6 Pu 0.33293 0.66707 0.72337 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.16888 0.83112 0.50000 1.00000
  Ru2 Ru 0.83112 0.16888 0.50000 1.00000
  Au1 Au 0.83377 0.16623 0.00000 1.00000
  Au2 Au 0.16623 0.83377 0.00000 1.00000
  Au3 Au 0.50000 0.50000 0.00000 1.00000
Get direct link