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Pu5Os3

Alexandria ALEX

Alex-ID: agm005272576 · Space group: I4/mcm (#140)

Basic Information

Formula
Pu5Os3
Alex-ID
agm005272576
Elements
2
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
341.24
ų
Cell a
8.1896
Å
Cell b
8.1896
Å
Cell c
8.1896
Å
α angle
97.26
°
β angle
97.26
°
γ angle
138.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5Os3
Pu
10.00 · 62.5%
Os
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0457
eV/atom
Formation energy
-0.0091
eV/atom
Corrected total energy
-210.8432
eV
Raw total energy
-210.8432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
55.4218
Total magnetisation
49.5542
μB

Additional Information

Prototype ID

A3B5_0_spg140

Decomposition

PuOs2 Pu

Computed at

2023-05-07 11:28:36.449798

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: agm005272576).

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 agm005272576
data_agm005272576
_cell_length_a     8.18960
_cell_length_b     8.18960
_cell_length_c     8.18960
_cell_angle_alpha  97.26417
_cell_angle_beta   97.26417
_cell_angle_gamma  138.34078
_cell_volume       341.23850
_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 0.25000 0.75000 0.50000 1.00000
  Pu2 Pu 0.75000 0.25000 0.50000 1.00000
  Pu3 Pu 0.78313 0.08551 0.86865 1.00000
  Pu4 Pu 0.91449 0.78313 0.69762 1.00000
  Pu5 Pu 0.08551 0.21687 0.30238 1.00000
  Pu6 Pu 0.21687 0.91449 0.13135 1.00000
  Pu7 Pu 0.58551 0.28313 0.86865 1.00000
  Pu8 Pu 0.41449 0.71687 0.13135 1.00000
  Pu9 Pu 0.28313 0.41449 0.69762 1.00000
  Pu10 Pu 0.71687 0.58551 0.30238 1.00000
  Os1 Os 0.75000 0.75000 0.00000 1.00000
  Os2 Os 0.25000 0.25000 0.00000 1.00000
  Os3 Os 0.34093 0.15907 0.50000 1.00000
  Os4 Os 0.84093 0.34093 0.18185 1.00000
  Os5 Os 0.15907 0.65907 0.81815 1.00000
  Os6 Os 0.65907 0.84093 0.50000 1.00000
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