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PuTh2S3

Alexandria ALEX

Alex-ID: agm026573259 · Space group: C2/m (#12)

Basic Information

Formula
PuTh2S3
Alex-ID
agm026573259
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
274.01
ų
Cell a
8.9875
Å
Cell b
8.9875
Å
Cell c
8.0815
Å
α angle
76.63
°
β angle
76.63
°
γ angle
25.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuTh2S3
Pu
2.00 · 16.7%
Th
4.00 · 33.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-2.1602
eV/atom
Corrected total energy
-109.0404
eV
Raw total energy
-105.0597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.2002
Total magnetisation
11.0327
μB

Additional Information

Prototype ID

AB2C3_937_spg74

Decomposition

PuTh2S3

Computed at

2024-11-09 02:32:18.241654

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: agm026573259).

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 agm026573259
data_agm026573259
_cell_length_a     8.98752
_cell_length_b     8.98752
_cell_length_c     8.08151
_cell_angle_alpha  76.62679
_cell_angle_beta   76.62679
_cell_angle_gamma  25.59969
_cell_volume       274.00850
_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 0.16708 0.16708 0.66657 1.00000
  Pu2 Pu 0.83292 0.83292 0.33343 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.16575 0.16575 0.16731 1.00000
  Th3 Th 0.83425 0.83425 0.83269 1.00000
  Th4 Th 0.50000 0.50000 0.00000 1.00000
  S1 S 0.66730 0.66730 0.90874 1.00000
  S2 S 0.33071 0.33071 0.57690 1.00000
  S3 S 0.33270 0.33270 0.09126 1.00000
  S4 S 0.99669 0.99669 0.25158 1.00000
  S5 S 0.00331 0.00331 0.74842 1.00000
  S6 S 0.66929 0.66929 0.42310 1.00000
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