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Pu3Np(UAs2)4

Alexandria ALEX

Alex-ID: agm004736033 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pu3Np(UAs2)4
Alex-ID
agm004736033
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
390.13
ų
Cell a
8.1631
Å
Cell b
8.2410
Å
Cell c
8.1629
Å
α angle
119.68
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Np(UAs2)4
Pu
3.00 · 18.8%
Np
1.00 · 6.3%
U
4.00 · 25.0%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
-0.8177
eV/atom
Corrected total energy
-151.3691
eV
Raw total energy
-151.3691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
65.0861
Total magnetisation
3.4796
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

U3As4 NpUAs Pu2UAs3 PuNp3As4

Computed at

2023-02-02 21:59:19.444181

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: agm004736033).

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 agm004736033
data_agm004736033
_cell_length_a     8.16306
_cell_length_b     8.24104
_cell_length_c     8.16286
_cell_angle_alpha  119.68428
_cell_angle_beta   120.00082
_cell_angle_gamma  90.00000
_cell_volume       390.13323
_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
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  Pu3 Pu 0.00000 0.50000 0.50000 1.00000
  Np1 Np 0.00000 0.50000 0.00000 1.00000
  U1 U 0.50000 0.00000 0.00000 1.00000
  U2 U 0.50000 0.00000 0.50000 1.00000
  U3 U 0.00000 0.00000 0.00000 1.00000
  U4 U 0.00000 0.00000 0.50000 1.00000
  As1 As 0.25074 0.75368 0.00298 1.00000
  As2 As 0.25072 0.75369 0.50143 1.00000
  As3 As 0.24866 0.24595 0.49733 1.00000
  As4 As 0.75224 0.75368 0.00298 1.00000
  As5 As 0.24776 0.24632 0.99702 1.00000
  As6 As 0.75134 0.75405 0.50267 1.00000
  As7 As 0.74928 0.24631 0.49857 1.00000
  As8 As 0.74926 0.24632 0.99702 1.00000
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