Navigation

HEAS Data Platform · Materials Science Database

Cs3PuF7

Alexandria ALEX

Alex-ID: agm023312945 · Space group: Cm (#8)

Basic Information

Formula
Cs3PuF7
Alex-ID
agm023312945
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
262.14
ų
Cell a
7.2514
Å
Cell b
7.2514
Å
Cell c
6.8175
Å
α angle
62.16
°
β angle
117.84
°
γ angle
86.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3PuF7
Cs
3.00 · 27.3%
Pu
1.00 · 9.1%
F
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
-3.4043
eV/atom
Corrected total energy
-64.2926
eV
Raw total energy
-64.2926
eV

Electronic Structure

Indirect band gap
0.1057
eV
Direct band gap
0.1107
eV
DOS at Fermi level
10.5055
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB3C7_140_spg71

Decomposition

Cs2PuF6 CsF

Computed at

2025-02-07 02:56:42

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: agm023312945).

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 agm023312945
data_agm023312945
_cell_length_a     7.25142
_cell_length_b     7.25142
_cell_length_c     6.81755
_cell_angle_alpha  62.15721
_cell_angle_beta   117.84279
_cell_angle_gamma  86.63892
_cell_volume       262.14222
_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
  Cs1 Cs 0.76856 0.73856 0.49400 1.00000
  Cs2 Cs 0.56231 0.43769 0.02975 1.00000
  Cs3 Cs 0.26144 0.23144 0.49400 1.00000
  Pu1 Pu 0.03992 0.96008 0.05325 1.00000
  F1 F 0.89561 0.10439 0.63003 1.00000
  F2 F 0.90267 0.68241 0.10537 1.00000
  F3 F 0.69467 0.06701 0.97179 1.00000
  F4 F 0.31759 0.09733 0.10537 1.00000
  F5 F 0.30925 0.69075 0.16610 1.00000
  F6 F 0.93299 0.30533 0.97179 1.00000
  F7 F 0.18938 0.81062 0.47876 1.00000
Get direct link