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Pu2Sn2Os2C

Alexandria ALEX

Alex-ID: agm024018887 · Space group: C2/m (#12)

Basic Information

Formula
Pu2Sn2Os2C
Alex-ID
agm024018887
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
139.55
ų
Cell a
6.1773
Å
Cell b
6.1773
Å
Cell c
7.7650
Å
α angle
66.30
°
β angle
66.30
°
γ angle
31.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Sn2Os2C
Pu
2.00 · 28.6%
Sn
2.00 · 28.6%
Os
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1379
eV/atom
Formation energy
-0.0886
eV/atom
Corrected total energy
-68.9730
eV
Raw total energy
-68.9730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
17.0446
Total magnetisation
10.8613
μB

Additional Information

Prototype ID

AB2C2D2_474_spg5

Decomposition

PuSn Os C

Computed at

2024-08-25 17:00:01.175684

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: agm024018887).

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 agm024018887
data_agm024018887
_cell_length_a     6.17731
_cell_length_b     6.17731
_cell_length_c     7.76498
_cell_angle_alpha  66.29703
_cell_angle_beta   66.29703
_cell_angle_gamma  31.21679
_cell_volume       139.55198
_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 0.53031 0.53031 0.24159 1.00000
  Pu2 Pu 0.46969 0.46969 0.75841 1.00000
  Sn1 Sn 0.18355 0.18355 0.83614 1.00000
  Sn2 Sn 0.81645 0.81645 0.16386 1.00000
  Os1 Os 0.17462 0.17462 0.46108 1.00000
  Os2 Os 0.82538 0.82538 0.53892 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000
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