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CsNaPu2F8

Alexandria ALEX

Alex-ID: agm004911366 · Space group: P2/m (#10)

Basic Information

Formula
CsNaPu2F8
Alex-ID
agm004911366
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
211.74
ų
Cell a
4.0585
Å
Cell b
6.5424
Å
Cell c
8.0005
Å
α angle
85.35
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNaPu2F8
Cs
1.00 · 8.3%
Na
1.00 · 8.3%
Pu
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0543
eV/atom
Formation energy
-3.6079
eV/atom
Corrected total energy
-85.4987
eV
Raw total energy
-85.4987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
20.0641
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC2D8_437_spg47

Decomposition

Cs2NaPu3F12 NaPuF4

Computed at

2023-01-08 19:26:04.208649

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: agm004911366).

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 agm004911366
data_agm004911366
_cell_length_a     4.05848
_cell_length_b     6.54244
_cell_length_c     8.00055
_cell_angle_alpha  85.35373
_cell_angle_beta   90.00076
_cell_angle_gamma  89.99493
_cell_volume       211.73543
_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 0.00000 0.00000 0.50000 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.47820 0.75902 1.00000
  Pu2 Pu 0.50000 0.52180 0.24098 1.00000
  F1 F 0.99998 0.73997 0.21882 1.00000
  F2 F 0.49997 0.72039 0.97918 1.00000
  F3 F 0.00002 0.33548 0.24339 1.00000
  F4 F 0.00002 0.26003 0.78118 1.00000
  F5 F 0.50003 0.27961 0.02082 1.00000
  F6 F 0.99998 0.66452 0.75661 1.00000
  F7 F 0.50001 0.69205 0.49451 1.00000
  F8 F 0.49999 0.30795 0.50549 1.00000
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