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PuU2As3

Alexandria ALEX

Alex-ID: agm033587112 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
PuU2As3
Alex-ID
agm033587112
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
147.01
ų
Cell a
7.1517
Å
Cell b
7.1517
Å
Cell c
7.1517
Å
α angle
146.87
°
β angle
132.11
°
γ angle
59.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuU2As3
Pu
1.00 · 16.7%
U
2.00 · 33.3%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-0.8276
eV/atom
Corrected total energy
-55.8224
eV
Raw total energy
-55.8224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
20.0194
Total magnetisation
10.1752
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

PuU2As3

Computed at

2025-04-13 15:16:23

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: agm033587112).

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 agm033587112
data_agm033587112
_cell_length_a     7.15167
_cell_length_b     7.15167
_cell_length_c     7.15167
_cell_angle_alpha  146.87306
_cell_angle_beta   132.10585
_cell_angle_gamma  59.47168
_cell_volume       147.00636
_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 0.00000 0.50000 0.50000 1.00000
  U1 U 0.66628 0.16628 0.50000 1.00000
  U2 U 0.33372 0.83372 0.50000 1.00000
  As1 As 0.83168 0.83168 0.00000 1.00000
  As2 As 0.50000 0.50000 0.00000 1.00000
  As3 As 0.16832 0.16832 0.00000 1.00000
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