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Pu2Si2W2C

Alexandria ALEX

Alex-ID: agm002202802 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pu2Si2W2C
Alex-ID
agm002202802
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
124.17
ų
Cell a
3.7888
Å
Cell b
5.9295
Å
Cell c
6.2964
Å
α angle
71.91
°
β angle
72.49
°
γ angle
71.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Si2W2C
Si
2.00 · 28.6%
C
1.00 · 14.3%
W
2.00 · 28.6%
Pu
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0161
eV/atom
Formation energy
-0.2886
eV/atom
Corrected total energy
-76.6600
eV
Raw total energy
-76.6600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
23.5146
Total magnetisation
10.0427
μB

Additional Information

Prototype ID

AB2C2D2_14_spg12

Decomposition

PuWC2 Pu2Si4W3 Pu5Si3 W

Computed at

2018-06-30 05:43:56

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: agm002202802).

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 agm002202802
data_agm002202802
_cell_length_a     3.78877
_cell_length_b     5.92948
_cell_length_c     6.29643
_cell_angle_alpha  71.90647
_cell_angle_beta   72.48971
_cell_angle_gamma  71.36518
_cell_volume       124.17461
_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
  Si1 Si 0.12909 0.40342 0.33838 1.00000
  Si2 Si 0.87091 0.59658 0.66162 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  W1 W 0.20547 0.67149 0.91768 1.00000
  W2 W 0.79453 0.32851 0.08232 1.00000
  Pu1 Pu 0.57650 0.14527 0.70183 1.00000
  Pu2 Pu 0.42350 0.85473 0.29817 1.00000
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