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Pu2SiOs

Alexandria ALEX

Alex-ID: agm005688251 · Space group: C2/m (#12)

Basic Information

Formula
Pu2SiOs
Alex-ID
agm005688251
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.36
ų
Cell a
4.3772
Å
Cell b
5.6433
Å
Cell c
6.9576
Å
α angle
91.08
°
β angle
90.02
°
γ angle
67.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2SiOs
Pu
4.00 · 50.0%
Si
2.00 · 25.0%
Os
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1058
eV/atom
Formation energy
-0.2511
eV/atom
Corrected total energy
-92.6424
eV
Raw total energy
-92.6424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
22.0061
Total magnetisation
20.5976
μB

Additional Information

Prototype ID

ABC2_4392_spg2

Decomposition

PuSiOs Pu

Computed at

2023-07-13 19:34:12.812685

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: agm005688251).

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 agm005688251
data_agm005688251
_cell_length_a     4.37722
_cell_length_b     5.64325
_cell_length_c     6.95758
_cell_angle_alpha  91.07883
_cell_angle_beta   90.01938
_cell_angle_gamma  67.16116
_cell_volume       158.35783
_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 0.35333 0.29409 0.44176 1.00000
  Pu2 Pu 0.64667 0.70591 0.55824 1.00000
  Pu3 Pu 0.16040 0.67842 0.88943 1.00000
  Pu4 Pu 0.83959 0.32158 0.11057 1.00000
  Si1 Si 0.44164 0.11707 0.84895 1.00000
  Si2 Si 0.55836 0.88293 0.15105 1.00000
  Os1 Os 0.07190 0.85571 0.30877 1.00000
  Os2 Os 0.92810 0.14429 0.69124 1.00000
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