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PuSnF7

Alexandria ALEX

Alex-ID: agm024149985 · Space group: P2_1 (#4)

Basic Information

Formula
PuSnF7
Alex-ID
agm024149985
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
304.59
ų
Cell a
6.2614
Å
Cell b
5.8849
Å
Cell c
8.4679
Å
α angle
90.00
°
β angle
102.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuSnF7
Pu
2.00 · 11.1%
Sn
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-3.3498
eV/atom
Corrected total energy
-116.8534
eV
Raw total energy
-116.8534
eV

Electronic Structure

Indirect band gap
0.0013
eV
Direct band gap
0.0132
eV
DOS at Fermi level
24.3872
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

PuSnF7

Computed at

2024-12-08 10:19:22

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: agm024149985).

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 agm024149985
data_agm024149985
_cell_length_a     6.26137
_cell_length_b     5.88488
_cell_length_c     8.46789
_cell_angle_alpha  90.00000
_cell_angle_beta   102.52563
_cell_angle_gamma  90.00000
_cell_volume       304.59343
_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 0.34234 0.24565 0.31077 1.00000
  Pu2 Pu 0.65766 0.74565 0.68923 1.00000
  Sn1 Sn 0.18885 0.23779 0.77509 1.00000
  Sn2 Sn 0.81115 0.73779 0.22491 1.00000
  F1 F 0.45422 0.54997 0.47849 1.00000
  F2 F 0.54578 0.04997 0.52151 1.00000
  F3 F 0.05090 0.50698 0.23515 1.00000
  F4 F 0.94910 0.00698 0.76485 1.00000
  F5 F 0.22960 0.24448 0.01602 1.00000
  F6 F 0.77040 0.74448 0.98398 1.00000
  F7 F 0.04425 0.97968 0.24297 1.00000
  F8 F 0.95575 0.47968 0.75703 1.00000
  F9 F 0.59958 0.47523 0.20531 1.00000
  F10 F 0.40042 0.97523 0.79469 1.00000
  F11 F 0.43052 0.46726 0.79136 1.00000
  F12 F 0.56948 0.96726 0.20864 1.00000
  F13 F 0.14165 0.23122 0.53308 1.00000
  F14 F 0.85835 0.73122 0.46692 1.00000
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