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Pm7PuSn4

Alexandria ALEX

Alex-ID: agm003666477 · Space group: C2/m (#12)

Basic Information

Formula
Pm7PuSn4
Alex-ID
agm003666477
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
386.02
ų
Cell a
5.6292
Å
Cell b
9.4991
Å
Cell c
8.1008
Å
α angle
78.93
°
β angle
69.67
°
γ angle
72.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm7PuSn4
Pm
7.00 · 58.3%
Pu
1.00 · 8.3%
Sn
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3588
eV/atom
Formation energy
-0.2674
eV/atom
Corrected total energy
-66.8067
eV
Raw total energy
-66.8067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
17.1420
Total magnetisation
7.3405
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

Pm5Sn3 Pm Pu

Computed at

2022-04-27 17:28:41.779767

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: agm003666477).

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 agm003666477
data_agm003666477
_cell_length_a     5.62920
_cell_length_b     9.49906
_cell_length_c     8.10082
_cell_angle_alpha  78.93325
_cell_angle_beta   69.66879
_cell_angle_gamma  72.76430
_cell_volume       386.02070
_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 0.79091 0.87154 0.54663 1.00000
  Pm2 Pm 0.20909 0.12846 0.45337 1.00000
  Pm3 Pm 0.07725 0.66953 0.17597 1.00000
  Pm4 Pm 0.92275 0.33047 0.82403 1.00000
  Pm5 Pm 0.34777 0.57843 0.72603 1.00000
  Pm6 Pm 0.50000 0.00000 0.00000 1.00000
  Pm7 Pm 0.65223 0.42157 0.27397 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.57369 0.22110 0.63152 1.00000
  Sn2 Sn 0.42631 0.77890 0.36848 1.00000
  Sn3 Sn 0.70979 0.66677 0.91365 1.00000
  Sn4 Sn 0.29021 0.33323 0.08635 1.00000
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