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Pu2S3

Alexandria ALEX

Alex-ID: agm010169575 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Pu2S3
Alex-ID
agm010169575
Elements
2
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
430.54
ų
Cell a
3.9337
Å
Cell b
7.3433
Å
Cell c
14.9045
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2S3
Pu
8.00 · 40.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-2.1289
eV/atom
Corrected total energy
-206.7622
eV
Raw total energy
-198.8006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
44.6644
Total magnetisation
39.9990
μB

Additional Information

Prototype ID

A2B3_175_spg62

Decomposition

Pu2S3

Computed at

2025-01-03 14:33:05

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: agm010169575).

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 agm010169575
data_agm010169575
_cell_length_a     3.93369
_cell_length_b     7.34332
_cell_length_c     14.90451
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       430.53700
_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 0.25000 0.23854 0.53982 1.00000
  Pu2 Pu 0.75000 0.76146 0.46018 1.00000
  Pu3 Pu 0.25000 0.73854 0.96018 1.00000
  Pu4 Pu 0.75000 0.26146 0.03982 1.00000
  Pu5 Pu 0.75000 0.12554 0.78860 1.00000
  Pu6 Pu 0.25000 0.87446 0.21140 1.00000
  Pu7 Pu 0.75000 0.62554 0.71140 1.00000
  Pu8 Pu 0.25000 0.37446 0.28860 1.00000
  S1 S 0.75000 0.00941 0.60617 1.00000
  S2 S 0.25000 0.99059 0.39383 1.00000
  S3 S 0.75000 0.50941 0.89383 1.00000
  S4 S 0.25000 0.49059 0.10617 1.00000
  S5 S 0.25000 0.34471 0.72001 1.00000
  S6 S 0.75000 0.65529 0.27999 1.00000
  S7 S 0.25000 0.84471 0.77999 1.00000
  S8 S 0.75000 0.15529 0.22001 1.00000
  S9 S 0.75000 0.37283 0.43003 1.00000
  S10 S 0.25000 0.62717 0.56997 1.00000
  S11 S 0.75000 0.87283 0.06997 1.00000
  S12 S 0.25000 0.12717 0.93003 1.00000
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