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Pu8IrOsPt2

Alexandria ALEX

Alex-ID: agm013274696 · Space group: C2/m (#12)

Basic Information

Formula
Pu8IrOsPt2
Alex-ID
agm013274696
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.44
ų
Cell a
5.6556
Å
Cell b
5.6556
Å
Cell c
8.3215
Å
α angle
86.09
°
β angle
86.09
°
γ angle
59.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu8IrOsPt2
Pu
8.00 · 66.7%
Ir
1.00 · 8.3%
Os
1.00 · 8.3%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1435
eV/atom
Formation energy
-0.2295
eV/atom
Corrected total energy
-149.6767
eV
Raw total energy
-149.6767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
40.3800
Total magnetisation
0.0029
μB

Additional Information

Prototype ID

ABC2D8_489_spg2

Decomposition

Pu4Pt3 Pu5Ir2Pt PuOs2 Pu

Computed at

2024-07-13 00:58:18.548624

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: agm013274696).

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 agm013274696
data_agm013274696
_cell_length_a     5.65557
_cell_length_b     5.65557
_cell_length_c     8.32149
_cell_angle_alpha  86.08693
_cell_angle_beta   86.08693
_cell_angle_gamma  59.84753
_cell_volume       229.43757
_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 0.18191 0.68212 0.14285 1.00000
  Pu2 Pu 0.92382 0.42653 0.97541 1.00000
  Pu3 Pu 0.17326 0.67352 0.48631 1.00000
  Pu4 Pu 0.67352 0.17326 0.48631 1.00000
  Pu5 Pu 0.93176 0.42910 0.65394 1.00000
  Pu6 Pu 0.68212 0.18191 0.14285 1.00000
  Pu7 Pu 0.42653 0.92382 0.97541 1.00000
  Pu8 Pu 0.42910 0.93176 0.65394 1.00000
  Ir1 Ir 0.42782 0.42782 0.81459 1.00000
  Os1 Os 0.92781 0.92781 0.81461 1.00000
  Pt1 Pt 0.67779 0.67779 0.31495 1.00000
  Pt2 Pt 0.17763 0.17763 0.31440 1.00000
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