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HEAS Data Platform · Materials Science Database

Na3PuAs4O

Alexandria ALEX

Alex-ID: agm085774825 · Space group: Cm (#8)

Basic Information

Formula
Na3PuAs4O
Alex-ID
agm085774825
Elements
4
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
211.14
ų
Cell a
3.7460
Å
Cell b
5.8010
Å
Cell c
10.3421
Å
α angle
106.90
°
β angle
100.44
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3PuAs4O
Na
3.00 · 33.3%
Pu
1.00 · 11.1%
As
4.00 · 44.4%
O
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1461
eV/atom
Formation energy
-0.8620
eV/atom
Corrected total energy
-49.6030
eV
Raw total energy
-48.9007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0387
eV
DOS at Fermi level
8.6868
Total magnetisation
5.0230
μB

Additional Information

Prototype ID

ABC3D4_346_spg8

Decomposition

Na3As7 Pu2AsO2 NaAs

Computed at

2025-02-23 15:47:35

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: agm085774825).

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 agm085774825
data_agm085774825
_cell_length_a     3.74600
_cell_length_b     5.80104
_cell_length_c     10.34209
_cell_angle_alpha  106.89921
_cell_angle_beta   100.44317
_cell_angle_gamma  90.00690
_cell_volume       211.14071
_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 0.79888 0.35549 0.93042 1.00000
  Na2 Na 0.62806 0.88013 0.58939 1.00000
  Na3 Na 0.04004 0.36200 0.41460 1.00000
  Pu1 Pu 0.37927 0.94988 0.09208 1.00000
  As1 As 0.99121 0.80585 0.31516 1.00000
  As2 As 0.22285 0.67933 0.77893 1.00000
  As3 As 0.66277 0.40907 0.65898 1.00000
  As4 As 0.43403 0.51948 0.20103 1.00000
  O1 O 0.84290 0.03877 0.01941 1.00000
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