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Ac2Pu3S8

Alexandria ALEX

Alex-ID: agm005641200 · Space group: Cmmm (#65)

Basic Information

Formula
Ac2Pu3S8
Alex-ID
agm005641200
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
328.80
ų
Cell a
4.8031
Å
Cell b
9.7195
Å
Cell c
8.5568
Å
α angle
124.60
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pu3S8
Ac
2.00 · 15.4%
Pu
3.00 · 23.1%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1088
eV/atom
Formation energy
-2.1524
eV/atom
Corrected total energy
-112.2129
eV
Raw total energy
-106.9053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
26.1083
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

Ac2PuS5 Pu2S3

Computed at

2023-06-18 18:54:43.611189

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: agm005641200).

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 agm005641200
data_agm005641200
_cell_length_a     4.80306
_cell_length_b     9.71950
_cell_length_c     8.55685
_cell_angle_alpha  124.60287
_cell_angle_beta   89.99998
_cell_angle_gamma  90.00000
_cell_volume       328.80084
_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
  Ac1 Ac 0.50000 0.26747 0.53491 1.00000
  Ac2 Ac 0.50000 0.73253 0.46509 1.00000
  Pu1 Pu 0.50000 0.00000 0.00000 1.00000
  Pu2 Pu 0.00000 0.27244 0.99995 1.00000
  Pu3 Pu 1.00000 0.72756 0.00005 1.00000
  S1 S 0.00000 0.61614 0.23234 1.00000
  S2 S 1.00000 0.38386 0.76766 1.00000
  S3 S 1.00000 0.10989 0.21975 1.00000
  S4 S 0.00000 0.89011 0.78025 1.00000
  S5 S 0.50000 0.65020 0.77105 1.00000
  S6 S 0.50000 0.12079 0.77096 1.00000
  S7 S 0.50000 0.87921 0.22904 1.00000
  S8 S 0.50000 0.34980 0.22895 1.00000
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