Navigation

HEAS Data Platform · Materials Science Database

Na4PuCl8

Alexandria ALEX

Alex-ID: agm097340940 · Space group: P1 (#1)

Basic Information

Formula
Na4PuCl8
Alex-ID
agm097340940
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
435.46
ų
Cell a
7.0726
Å
Cell b
8.4554
Å
Cell c
8.5559
Å
α angle
121.65
°
β angle
89.91
°
γ angle
89.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4PuCl8
Na
4.00 · 30.8%
Pu
1.00 · 7.7%
Cl
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0774
eV/atom
Formation energy
-2.0565
eV/atom
Corrected total energy
-56.3739
eV
Raw total energy
-56.3739
eV

Electronic Structure

Indirect band gap
0.3140
eV
Direct band gap
0.3174
eV
DOS at Fermi level
5.5439
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB4C8_898_spg1

Decomposition

Na2PuCl6 NaCl

Computed at

2025-06-16 21:11:18

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: agm097340940).

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 agm097340940
data_agm097340940
_cell_length_a     7.07260
_cell_length_b     8.45536
_cell_length_c     8.55589
_cell_angle_alpha  121.65374
_cell_angle_beta   89.91101
_cell_angle_gamma  89.11415
_cell_volume       435.45758
_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 0.99905 0.00139 0.00056 1.00000
  Na2 Na 0.08671 0.50966 0.01681 1.00000
  Na3 Na 0.04115 0.51227 0.50508 1.00000
  Na4 Na 0.87968 0.02549 0.51166 1.00000
  Pu1 Pu 0.50019 0.99173 0.99425 1.00000
  Cl1 Cl 0.71872 0.14273 0.86328 1.00000
  Cl2 Cl 0.73670 0.71178 0.84863 1.00000
  Cl3 Cl 0.89214 0.66130 0.32758 1.00000
  Cl4 Cl 0.72096 0.14548 0.28150 1.00000
  Cl5 Cl 0.27474 0.84719 0.71396 1.00000
  Cl6 Cl 0.10524 0.31470 0.65678 1.00000
  Cl7 Cl 0.26672 0.28350 0.14604 1.00000
  Cl8 Cl 0.27802 0.85277 0.13388 1.00000
Get direct link