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Pu8ZnOs4

Alexandria ALEX

Alex-ID: agm098060071 · Space group: Pm (#6)

Basic Information

Formula
Pu8ZnOs4
Alex-ID
agm098060071
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
282.68
ų
Cell a
4.4828
Å
Cell b
8.2637
Å
Cell c
7.9762
Å
α angle
106.92
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu8ZnOs4
Pu
8.00 · 61.5%
Zn
1.00 · 7.7%
Os
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0903
eV/atom
Formation energy
0.0232
eV/atom
Corrected total energy
-160.5512
eV
Raw total energy
-160.5512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
47.2895
Total magnetisation
30.0839
μB

Additional Information

Prototype ID

AB4C8_1725_spg6

Decomposition

PuZn2 Pu PuOs2

Computed at

2025-06-23 00:18:11

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: agm098060071).

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 agm098060071
data_agm098060071
_cell_length_a     4.48281
_cell_length_b     8.26365
_cell_length_c     7.97622
_cell_angle_alpha  106.92158
_cell_angle_beta   90.00057
_cell_angle_gamma  89.99998
_cell_volume       282.68130
_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 0.80770 0.14458 0.65350 1.00000
  Pu2 Pu 0.30769 0.76616 0.05659 1.00000
  Pu3 Pu 0.30767 0.56332 0.36385 1.00000
  Pu4 Pu 0.30769 0.16586 0.29627 1.00000
  Pu5 Pu 0.80770 0.78772 0.69955 1.00000
  Pu6 Pu 0.30768 0.39861 0.72463 1.00000
  Pu7 Pu 0.80768 0.33997 0.09166 1.00000
  Pu8 Pu 0.80768 0.80853 0.29144 1.00000
  Zn1 Zn 0.30775 0.06538 0.87766 1.00000
  Os1 Os 0.80772 0.99631 0.03097 1.00000
  Os2 Os 0.80768 0.56492 0.90169 1.00000
  Os3 Os 0.80767 0.45194 0.50946 1.00000
  Os4 Os 0.30769 0.94670 0.50272 1.00000
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