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Pm5PuS6

Alexandria ALEX

Alex-ID: agm040789899 · Space group: C2/m (#12)

Basic Information

Formula
Pm5PuS6
Alex-ID
agm040789899
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.66
ų
Cell a
8.9935
Å
Cell b
8.9935
Å
Cell c
8.0508
Å
α angle
76.96
°
β angle
103.04
°
γ angle
154.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5PuS6
Pm
5.00 · 41.7%
Pu
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3376
eV/atom
Corrected total energy
-90.9007
eV
Raw total energy
-86.9200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
9.1444
Total magnetisation
5.7548
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Pm5PuS6

Computed at

2025-01-03 18:43:16

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: agm040789899).

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 agm040789899
data_agm040789899
_cell_length_a     8.99348
_cell_length_b     8.99348
_cell_length_c     8.05078
_cell_angle_alpha  76.95541
_cell_angle_beta   103.04459
_cell_angle_gamma  154.20500
_cell_volume       275.65658
_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
  Pm1 Pm 0.83476 0.16524 0.16962 1.00000
  Pm2 Pm 0.16524 0.83476 0.83038 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Pm4 Pm 0.83290 0.16710 0.66429 1.00000
  Pm5 Pm 0.16710 0.83290 0.33571 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  S1 S 0.33501 0.66499 0.41724 1.00000
  S2 S 0.66719 0.33281 0.08336 1.00000
  S3 S 0.66499 0.33501 0.58276 1.00000
  S4 S 0.99938 0.00062 0.74505 1.00000
  S5 S 0.00062 0.99938 0.25495 1.00000
  S6 S 0.33281 0.66719 0.91664 1.00000
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