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Na2PuI4

Alexandria ALEX

Alex-ID: agm003459840 · Space group: C2/m (#12)

Basic Information

Formula
Na2PuI4
Alex-ID
agm003459840
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
278.43
ų
Cell a
4.5883
Å
Cell b
8.1087
Å
Cell c
8.9954
Å
α angle
119.52
°
β angle
104.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2PuI4
Na
2.00 · 28.6%
Pu
1.00 · 14.3%
I
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0594
eV/atom
Formation energy
-1.1173
eV/atom
Corrected total energy
-30.9913
eV
Raw total energy
-30.9913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
16.6855
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C4_690_spg12

Decomposition

PuI2 NaI

Computed at

2022-02-18 02:24:37.611172

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: agm003459840).

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 agm003459840
data_agm003459840
_cell_length_a     4.58834
_cell_length_b     8.10869
_cell_length_c     8.99535
_cell_angle_alpha  119.52453
_cell_angle_beta   104.77592
_cell_angle_gamma  90.00000
_cell_volume       278.42693
_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 0.72705 0.75372 0.45410 1.00000
  Na2 Na 0.27295 0.24628 0.54590 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  I1 I 0.88197 0.19858 0.76393 1.00000
  I2 I 0.11803 0.80142 0.23607 1.00000
  I3 I 0.63325 0.28291 0.26649 1.00000
  I4 I 0.36675 0.71709 0.73351 1.00000
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