Navigation

HEAS Data Platform · Materials Science Database

Pu2US3

Alexandria ALEX

Alex-ID: agm005649924 · Space group: C2/m (#12)

Basic Information

Formula
Pu2US3
Alex-ID
agm005649924
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
254.72
ų
Cell a
6.7538
Å
Cell b
6.7538
Å
Cell c
6.8145
Å
α angle
99.48
°
β angle
99.48
°
γ angle
119.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2US3
Pu
4.00 · 33.3%
U
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0315
eV/atom
Formation energy
-1.9299
eV/atom
Corrected total energy
-127.8271
eV
Raw total energy
-123.8463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
36.3915
Total magnetisation
-6.0793
μB

Additional Information

Prototype ID

AB2C3_935_spg12

Decomposition

PuU3S4 PuS

Computed at

2023-08-25 05:00:55.562331

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: agm005649924).

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 agm005649924
data_agm005649924
_cell_length_a     6.75376
_cell_length_b     6.75376
_cell_length_c     6.81448
_cell_angle_alpha  99.47552
_cell_angle_beta   99.47554
_cell_angle_gamma  119.81940
_cell_volume       254.72291
_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 0.83334 0.16666 0.50000 1.00000
  Pu2 Pu 0.33333 0.66666 0.00000 1.00000
  Pu3 Pu 0.16822 0.83178 0.50000 1.00000
  Pu4 Pu 0.49845 0.50155 0.50000 1.00000
  U1 U 0.99919 0.00081 1.00000 1.00000
  U2 U 0.66749 0.33251 1.00000 1.00000
  S1 S 0.58501 0.91834 0.75176 1.00000
  S2 S 0.08166 0.41499 0.24824 1.00000
  S3 S 0.91468 0.58362 0.75160 1.00000
  S4 S 0.25029 0.24801 0.75160 1.00000
  S5 S 0.41638 0.08532 0.24840 1.00000
  S6 S 0.75199 0.74971 0.24840 1.00000
Get direct link