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PuU3(W2C3)2

Alexandria ALEX

Alex-ID: agm005277555 · Space group: Pm (#6)

Basic Information

Formula
PuU3(W2C3)2
Alex-ID
agm005277555
Elements
4
Sites
14
Space group
Pm (#6)
Crystal system
monoclinic
Volume
197.79
ų
Cell a
3.1743
Å
Cell b
5.5912
Å
Cell c
11.4553
Å
α angle
76.62
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuU3(W2C3)2
Pu
1.00 · 7.1%
U
3.00 · 21.4%
W
4.00 · 28.6%
C
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1569
eV/atom
Formation energy
-0.1098
eV/atom
Corrected total energy
-156.8896
eV
Raw total energy
-156.8896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
18.6334
Total magnetisation
3.4945
μB

Additional Information

Prototype ID

AB3C4D6_23_spg6

Decomposition

UWC2 Pu W

Computed at

2023-05-06 15:48:08.205159

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: agm005277555).

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 agm005277555
data_agm005277555
_cell_length_a     3.17427
_cell_length_b     5.59124
_cell_length_c     11.45527
_cell_angle_alpha  76.61568
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       197.78731
_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 0.50000 0.26083 0.89714 1.00000
  U1 U 0.00000 0.77328 0.39555 1.00000
  U2 U 0.00000 0.22605 0.60618 1.00000
  U3 U 0.50000 0.73665 0.10359 1.00000
  W1 W 0.50000 0.70994 0.65032 1.00000
  W2 W 0.00000 0.22342 0.15590 1.00000
  W3 W 0.00000 0.77260 0.84385 1.00000
  W4 W 0.50000 0.29003 0.34755 1.00000
  C1 C 0.00000 0.50600 0.00249 1.00000
  C2 C 0.50000 0.00153 0.49943 1.00000
  C3 C 0.00000 0.49102 0.74474 1.00000
  C4 C 0.50000 0.99964 0.24717 1.00000
  C5 C 0.50000 0.99499 0.75303 1.00000
  C6 C 0.00000 0.51400 0.25307 1.00000
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