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Na2AcPuF8

Alexandria ALEX

Alex-ID: agm065146239 · Space group: I-4m2 (#119)

Basic Information

Formula
Na2AcPuF8
Alex-ID
agm065146239
Elements
4
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
189.78
ų
Cell a
7.0544
Å
Cell b
7.0544
Å
Cell c
7.0544
Å
α angle
132.04
°
β angle
132.04
°
γ angle
70.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2AcPuF8
Na
2.00 · 16.7%
Ac
1.00 · 8.3%
Pu
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
-3.8347
eV/atom
Corrected total energy
-78.4590
eV
Raw total energy
-78.4590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9222
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABC2D8_5_spg82

Decomposition

NaPuF4 NaF AcF3

Computed at

2025-02-04 13:52:27

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: agm065146239).

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 agm065146239
data_agm065146239
_cell_length_a     7.05436
_cell_length_b     7.05436
_cell_length_c     7.05436
_cell_angle_alpha  132.04478
_cell_angle_beta   132.04478
_cell_angle_gamma  70.15832
_cell_volume       189.77536
_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
  Na1 Na 0.75000 0.25000 0.50000 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Ac1 Ac 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.25000 0.75000 0.50000 1.00000
  F1 F 0.13213 0.11376 0.50235 1.00000
  F2 F 0.61141 0.11376 0.98163 1.00000
  F3 F 0.37021 0.86787 0.98163 1.00000
  F4 F 0.88624 0.38859 0.01837 1.00000
  F5 F 0.61141 0.62979 0.49765 1.00000
  F6 F 0.37021 0.38859 0.50235 1.00000
  F7 F 0.13213 0.62979 0.01837 1.00000
  F8 F 0.88624 0.86787 0.49765 1.00000
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