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Pu6Te5S

Alexandria ALEX

Alex-ID: agm003676785 · Space group: C2/m (#12)

Basic Information

Formula
Pu6Te5S
Alex-ID
agm003676785
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
353.51
ų
Cell a
7.5665
Å
Cell b
7.5582
Å
Cell c
7.5742
Å
α angle
60.07
°
β angle
80.34
°
γ angle
70.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu6Te5S
Pu
6.00 · 50.0%
Te
5.00 · 41.7%
S
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0250
eV/atom
Formation energy
-1.2273
eV/atom
Corrected total energy
-120.5553
eV
Raw total energy
-119.8918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
60.3961
Total magnetisation
35.1496
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

PuTe PuS

Computed at

2022-04-10 05:37:00.335957

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: agm003676785).

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 agm003676785
data_agm003676785
_cell_length_a     7.56654
_cell_length_b     7.55822
_cell_length_c     7.57415
_cell_angle_alpha  60.06955
_cell_angle_beta   80.33721
_cell_angle_gamma  70.34195
_cell_volume       353.51378
_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 0.76713 0.07606 0.31023 1.00000
  Pu2 Pu 0.23287 0.61371 0.31023 1.00000
  Pu3 Pu 0.24335 0.22643 1.00000 1.00000
  Pu4 Pu 0.75665 0.77357 0.00000 1.00000
  Pu5 Pu 0.76713 0.38629 0.68977 1.00000
  Pu6 Pu 0.23287 0.92394 0.68977 1.00000
  Te1 Te 0.50000 0.17737 0.64527 1.00000
  Te2 Te 1.00000 0.33589 0.32823 1.00000
  Te3 Te 0.50000 0.50000 0.00000 1.00000
  Te4 Te 0.00000 0.66411 0.67177 1.00000
  Te5 Te 0.50000 0.82263 0.35473 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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