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Pu3Si3Os2

Alexandria ALEX

Alex-ID: agm009317554 · Space group: Cmcm (#63)

Basic Information

Formula
Pu3Si3Os2
Alex-ID
agm009317554
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
300.84
ų
Cell a
5.7095
Å
Cell b
5.7095
Å
Cell c
13.6472
Å
α angle
90.00
°
β angle
90.00
°
γ angle
137.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Si3Os2
Pu
6.00 · 37.5%
Si
6.00 · 37.5%
Os
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
-0.4403
eV/atom
Corrected total energy
-170.4936
eV
Raw total energy
-170.4936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
51.9779
Total magnetisation
31.5673
μB

Additional Information

Prototype ID

A2B3C3_10_spg63

Decomposition

Pu2Si2Os PuSiOs

Computed at

2024-09-25 05:15:39.529740

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: agm009317554).

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 agm009317554
data_agm009317554
_cell_length_a     5.70948
_cell_length_b     5.70948
_cell_length_c     13.64715
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  137.45023
_cell_volume       300.83649
_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 0.08071 0.91929 0.37671 1.00000
  Pu2 Pu 0.91929 0.08071 0.87671 1.00000
  Pu3 Pu 0.08071 0.91929 0.12329 1.00000
  Pu4 Pu 0.91929 0.08071 0.62329 1.00000
  Pu5 Pu 0.39939 0.60061 0.25000 1.00000
  Pu6 Pu 0.60061 0.39939 0.75000 1.00000
  Si1 Si 0.38945 0.61055 0.46202 1.00000
  Si2 Si 0.61055 0.38945 0.96202 1.00000
  Si3 Si 0.38945 0.61055 0.03798 1.00000
  Si4 Si 0.61055 0.38945 0.53798 1.00000
  Si5 Si 0.70478 0.29522 0.25000 1.00000
  Si6 Si 0.29522 0.70478 0.75000 1.00000
  Os1 Os 0.21501 0.78499 0.92115 1.00000
  Os2 Os 0.78499 0.21501 0.42115 1.00000
  Os3 Os 0.21501 0.78499 0.57885 1.00000
  Os4 Os 0.78499 0.21501 0.07885 1.00000
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