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Pm2Pu2F7

Alexandria ALEX

Alex-ID: agm003322706 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Pu2F7
Alex-ID
agm003322706
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
200.18
ų
Cell a
5.6719
Å
Cell b
6.3089
Å
Cell c
5.6719
Å
α angle
83.28
°
β angle
90.85
°
γ angle
96.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Pu2F7
Pm
2.00 · 18.2%
Pu
2.00 · 18.2%
F
7.00 · 63.6%

Energy & Stability

Energy above hull
0.4384
eV/atom
Formation energy
-3.2919
eV/atom
Corrected total energy
-84.3196
eV
Raw total energy
-84.3196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0339
eV
DOS at Fermi level
11.5601
Total magnetisation
12.9879
μB

Additional Information

Prototype ID

A2B2C7_333_spg12

Decomposition

Pu3F8 Pu PmF3

Computed at

2022-01-22 09:41:31.270308

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: agm003322706).

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 agm003322706
data_agm003322706
_cell_length_a     5.67186
_cell_length_b     6.30888
_cell_length_c     5.67186
_cell_angle_alpha  83.28047
_cell_angle_beta   90.85460
_cell_angle_gamma  96.71953
_cell_volume       200.17794
_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 0.75829 0.50000 0.75829 1.00000
  Pm2 Pm 0.24171 0.50000 0.24171 1.00000
  Pu1 Pu 0.73144 0.05915 0.26856 1.00000
  Pu2 Pu 0.26856 0.94085 0.73144 1.00000
  F1 F 0.98198 0.28222 0.53780 1.00000
  F2 F 0.53780 0.71778 0.98198 1.00000
  F3 F 0.01802 0.71778 0.46220 1.00000
  F4 F 0.46220 0.28222 0.01802 1.00000
  F5 F 0.00000 0.00000 0.00000 1.00000
  F6 F 0.51785 0.72700 0.48215 1.00000
  F7 F 0.48215 0.27300 0.51785 1.00000
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