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Pu(V3S4)2

Alexandria ALEX

Alex-ID: agm072140600 · Space group: R-3 (#148)

Basic Information

Formula
Pu(V3S4)2
Alex-ID
agm072140600
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
250.95
ų
Cell a
6.3116
Å
Cell b
6.3116
Å
Cell c
6.3116
Å
α angle
87.93
°
β angle
87.93
°
γ angle
87.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(V3S4)2
Pu
1.00 · 6.7%
V
6.00 · 40.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0888
eV/atom
Formation energy
-1.3694
eV/atom
Corrected total energy
-122.6043
eV
Raw total energy
-117.2966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.6320
Total magnetisation
7.0577
μB

Additional Information

Prototype ID

AB6C8_61_spg2

Decomposition

V3S4 Pu3S4 V5S4

Computed at

2024-10-07 08:57:42.414789

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: agm072140600).

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 agm072140600
data_agm072140600
_cell_length_a     6.31165
_cell_length_b     6.31165
_cell_length_c     6.31165
_cell_angle_alpha  87.92655
_cell_angle_beta   87.92655
_cell_angle_gamma  87.92655
_cell_volume       250.95393
_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 0.00000 0.00000 0.00000 1.00000
  V1 V 0.58777 0.44004 0.79098 1.00000
  V2 V 0.44004 0.79098 0.58777 1.00000
  V3 V 0.79098 0.58777 0.44004 1.00000
  V4 V 0.41223 0.55996 0.20902 1.00000
  V5 V 0.55996 0.20902 0.41223 1.00000
  V6 V 0.20902 0.41223 0.55996 1.00000
  S1 S 0.75801 0.75801 0.75801 1.00000
  S2 S 0.24199 0.24199 0.24199 1.00000
  S3 S 0.60980 0.87102 0.25261 1.00000
  S4 S 0.87102 0.25261 0.60980 1.00000
  S5 S 0.25261 0.60980 0.87102 1.00000
  S6 S 0.39020 0.12898 0.74739 1.00000
  S7 S 0.12898 0.74739 0.39020 1.00000
  S8 S 0.74739 0.39020 0.12898 1.00000
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