Pu(PO3)3

Alexandria ALEX

Alex-ID: agm005998604 · Space group: C222_1 (#20)

Alexandria Database API

Basic Information

Formula

Pu(PO3)3

Alex-ID

agm005998604

Elements

Sites

Space group

C222_1 (#20)

Crystal system

orthorhombic

Volume

361.48

Å³

Cell a

7.1238

Cell b

7.1238

Cell c

7.3816

α angle

90.00

β angle

90.00

γ angle

105.21

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pu(PO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.0147

eV/atom

Formation energy

-2.8449

eV/atom

Corrected total energy

-224.3391

Raw total energy

-211.6979

Electronic Structure

Indirect band gap

0.0670

Direct band gap

0.0996

DOS at Fermi level

18.2473

Total magnetisation

10.0000

μB

Additional Information

Prototype ID

AB3C9_48_spg20

Decomposition

Pu(PO3)3

Computed at

2023-08-10 06:12:36.128919

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: agm005998604).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005998604
data_agm005998604
_cell_length_a     7.12378
_cell_length_b     7.12378
_cell_length_c     7.38162
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.21104
_cell_volume       361.48057
_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 0.63207 0.63207 0.00000 1.00000
  Pu2 Pu 0.36793 0.36793 0.50000 1.00000
  P1 P 0.16913 0.81550 0.04572 1.00000
  P2 P 0.83087 0.18450 0.54572 1.00000
  P3 P 0.81550 0.16913 0.95428 1.00000
  P4 P 0.18450 0.83087 0.45428 1.00000
  P5 P 0.24979 0.24979 0.00000 1.00000
  P6 P 0.75021 0.75021 0.50000 1.00000
  O1 O 0.24902 0.03027 0.95823 1.00000
  O2 O 0.75098 0.96973 0.45823 1.00000
  O3 O 0.03027 0.24902 0.04177 1.00000
  O4 O 0.96973 0.75098 0.54177 1.00000
  O5 O 0.32788 0.36444 0.83081 1.00000
  O6 O 0.67212 0.63556 0.33081 1.00000
  O7 O 0.36444 0.32788 0.16919 1.00000
  O8 O 0.63556 0.67212 0.66919 1.00000
  O9 O 0.28327 0.67109 0.46443 1.00000
  O10 O 0.71673 0.32891 0.96443 1.00000
  O11 O 0.67109 0.28327 0.53557 1.00000
  O12 O 0.32891 0.71673 0.03557 1.00000
  O13 O 0.28019 0.02388 0.53771 1.00000
  O14 O 0.71981 0.97612 0.03771 1.00000
  O15 O 0.02388 0.28019 0.46229 1.00000
  O16 O 0.97612 0.71981 0.96229 1.00000
  O17 O 0.12794 0.87206 0.25000 1.00000
  O18 O 0.87206 0.12794 0.75000 1.00000

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