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PuAg2SbS4

Alexandria ALEX

Alex-ID: agm004870101 · Space group: Imma (#74)

Basic Information

Formula
PuAg2SbS4
Alex-ID
agm004870101
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
349.85
ų
Cell a
7.9410
Å
Cell b
7.9410
Å
Cell c
8.0290
Å
α angle
120.36
°
β angle
120.36
°
γ angle
91.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuAg2SbS4
Pu
2.00 · 12.5%
Ag
4.00 · 25.0%
Sb
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0882
eV/atom
Formation energy
-0.8915
eV/atom
Corrected total energy
-95.5966
eV
Raw total energy
-90.2889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
18.3574
Total magnetisation
9.9836
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

PuS2 AgSbS2 Ag

Computed at

2022-07-19 14:10:24.105669

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: agm004870101).

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 agm004870101
data_agm004870101
_cell_length_a     7.94097
_cell_length_b     7.94097
_cell_length_c     8.02901
_cell_angle_alpha  120.35758
_cell_angle_beta   120.35766
_cell_angle_gamma  91.25558
_cell_volume       349.85233
_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 0.50000 0.00001 1.00000
  Pu2 Pu 1.00000 0.50000 0.49999 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.50000 0.00000 0.50000 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Ag4 Ag 0.50000 0.50000 1.00000 1.00000
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
  Sb2 Sb 0.99999 0.00000 1.00000 1.00000
  S1 S 0.24136 0.75307 0.99717 1.00000
  S2 S 0.74693 0.25864 0.50283 1.00000
  S3 S 0.25307 0.74135 0.49717 1.00000
  S4 S 0.75865 0.24693 0.00283 1.00000
  S5 S 0.75325 0.74668 0.99946 1.00000
  S6 S 0.75332 0.74675 0.50055 1.00000
  S7 S 0.24668 0.25325 0.49945 1.00000
  S8 S 0.24675 0.25332 0.00055 1.00000
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