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Ba3Pu2(SiS4)3

Alexandria ALEX

Alex-ID: agm011239773 · Space group: P1 (#1)

Basic Information

Formula
Ba3Pu2(SiS4)3
Alex-ID
agm011239773
Elements
4
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
523.63
ų
Cell a
4.8045
Å
Cell b
11.0491
Å
Cell c
11.1784
Å
α angle
117.29
°
β angle
96.55
°
γ angle
88.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Pu2(SiS4)3
Ba
3.00 · 15.0%
Pu
2.00 · 10.0%
Si
3.00 · 15.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1163
eV/atom
Formation energy
-1.7220
eV/atom
Corrected total energy
-134.6702
eV
Raw total energy
-126.7087
eV

Electronic Structure

Indirect band gap
0.0259
eV
Direct band gap
0.0352
eV
DOS at Fermi level
19.4427
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

A2B3C3D12_81_spg1

Decomposition

Pu2S3 Ba2SiS4 SiS2

Computed at

2024-06-01 22:01:28.705364

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: agm011239773).

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 agm011239773
data_agm011239773
_cell_length_a     4.80453
_cell_length_b     11.04907
_cell_length_c     11.17842
_cell_angle_alpha  117.29281
_cell_angle_beta   96.54542
_cell_angle_gamma  88.66655
_cell_volume       523.63087
_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
  Ba1 Ba 0.00082 0.32805 0.67005 1.00000
  Ba2 Ba 0.03834 0.65830 0.31828 1.00000
  Ba3 Ba 0.03250 0.22225 0.99837 1.00000
  Pu1 Pu 0.79011 0.74623 0.74878 1.00000
  Pu2 Pu 0.33138 0.02078 0.27050 1.00000
  Si1 Si 0.22543 0.67423 0.99985 1.00000
  Si2 Si 0.67535 0.35141 0.35822 1.00000
  Si3 Si 0.37434 0.98438 0.63887 1.00000
  S1 S 0.98745 0.85272 0.02630 1.00000
  S2 S 0.82763 0.14922 0.22572 1.00000
  S3 S 0.23364 0.93046 0.78743 1.00000
  S4 S 0.98885 0.50829 0.98625 1.00000
  S5 S 0.94274 0.51172 0.51055 1.00000
  S6 S 0.09548 0.00083 0.48094 1.00000
  S7 S 0.35996 0.61121 0.80305 1.00000
  S8 S 0.44323 0.28126 0.46788 1.00000
  S9 S 0.53713 0.18733 0.76996 1.00000
  S10 S 0.49654 0.75641 0.18589 1.00000
  S11 S 0.61098 0.80778 0.53850 1.00000
  S12 S 0.50811 0.41705 0.21461 1.00000
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