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Pu2U4P3

Alexandria ALEX

Alex-ID: agm005665906 · Space group: C2/c (#15)

Basic Information

Formula
Pu2U4P3
Alex-ID
agm005665906
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
366.17
ų
Cell a
8.0190
Å
Cell b
6.8706
Å
Cell c
6.8706
Å
α angle
79.51
°
β angle
82.07
°
γ angle
82.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2U4P3
Pu
4.00 · 22.2%
U
8.00 · 44.4%
P
6.00 · 33.3%

Energy & Stability

Energy above hull
0.2957
eV/atom
Formation energy
-0.4637
eV/atom
Corrected total energy
-188.4395
eV
Raw total energy
-188.4395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
27.6523
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_444_spg15

Decomposition

U2P Pu4P3 U

Computed at

2023-06-28 00:24:03.155564

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: agm005665906).

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 agm005665906
data_agm005665906
_cell_length_a     8.01901
_cell_length_b     6.87063
_cell_length_c     6.87062
_cell_angle_alpha  79.50511
_cell_angle_beta   82.07364
_cell_angle_gamma  82.07364
_cell_volume       366.17172
_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 0.36449 0.18449 0.45400 1.00000
  Pu2 Pu 0.13551 0.54600 0.81551 1.00000
  Pu3 Pu 0.63551 0.81551 0.54600 1.00000
  Pu4 Pu 0.86449 0.45400 0.18449 1.00000
  U1 U 0.47029 0.91921 0.26404 1.00000
  U2 U 0.02971 0.73597 0.08079 1.00000
  U3 U 0.52971 0.08079 0.73596 1.00000
  U4 U 0.97029 0.26403 0.91921 1.00000
  U5 U 0.05949 0.25889 0.40486 1.00000
  U6 U 0.44051 0.59514 0.74111 1.00000
  U7 U 0.94051 0.74111 0.59514 1.00000
  U8 U 0.55949 0.40486 0.25889 1.00000
  P1 P 0.82836 0.04137 0.26513 1.00000
  P2 P 0.67164 0.73487 0.95863 1.00000
  P3 P 0.17164 0.95863 0.73487 1.00000
  P4 P 0.32836 0.26513 0.04137 1.00000
  P5 P 0.25000 0.58852 0.41148 1.00000
  P6 P 0.75000 0.41148 0.58852 1.00000
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