PuSn2(PO5)2

Alexandria ALEX

Alex-ID: agm019617954 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

PuSn2(PO5)2

Alex-ID

agm019617954

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

477.81

Å³

Cell a

6.7475

Cell b

6.8758

Cell c

10.6107

α angle

86.40

β angle

78.47

γ angle

82.43

Composition

Element Composition (atomic fraction)

Composition Info

Formula

PuSn2(PO5)2

2.00 · 6.7%

4.00 · 13.3%

20.00 · 66.7%

Energy & Stability

Energy above hull

0.0749

eV/atom

Formation energy

-2.5830

eV/atom

Corrected total energy

-242.9675

Raw total energy

-228.9217

Electronic Structure

Indirect band gap

0.1264

Direct band gap

0.1828

DOS at Fermi level

7.7103

Total magnetisation

3.9738

μB

Additional Information

Prototype ID

AB2C2D10_27_spg2

Decomposition

Pu2P2O9 Sn3(PO4)2 SnO2 SnP2O7

Computed at

2025-02-27 19:26:10

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: agm019617954).

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 agm019617954
data_agm019617954
_cell_length_a     6.74747
_cell_length_b     6.87585
_cell_length_c     10.61073
_cell_angle_alpha  86.40295
_cell_angle_beta   78.46925
_cell_angle_gamma  82.43430
_cell_volume       477.80963
_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 0.87813 0.62383 0.84180 1.00000
  Pu2 Pu 0.12187 0.37617 0.15820 1.00000
  Sn1 Sn 0.27155 0.03581 0.76011 1.00000
  Sn2 Sn 0.72845 0.96419 0.23989 1.00000
  Sn3 Sn 0.69578 0.31375 0.56623 1.00000
  Sn4 Sn 0.30422 0.68625 0.43377 1.00000
  P1 P 0.71528 0.81797 0.55230 1.00000
  P2 P 0.28472 0.18203 0.44770 1.00000
  P3 P 0.36001 0.53844 0.82066 1.00000
  P4 P 0.63999 0.46156 0.17934 1.00000
  O1 O 0.82619 0.90836 0.42431 1.00000
  O2 O 0.17381 0.09164 0.57569 1.00000
  O3 O 0.53211 0.63936 0.85477 1.00000
  O4 O 0.46789 0.36064 0.14523 1.00000
  O5 O 0.85027 0.87256 0.88850 1.00000
  O6 O 0.14973 0.12744 0.11150 1.00000
  O7 O 0.80029 0.51481 0.05983 1.00000
  O8 O 0.19971 0.48519 0.94017 1.00000
  O9 O 0.44622 0.35071 0.74342 1.00000
  O10 O 0.55378 0.64929 0.25658 1.00000
  O11 O 0.41830 0.00972 0.36833 1.00000
  O12 O 0.58170 0.99028 0.63167 1.00000
  O13 O 0.57752 0.66400 0.52740 1.00000
  O14 O 0.42248 0.33600 0.47260 1.00000
  O15 O 0.09213 0.62479 0.20705 1.00000
  O16 O 0.90787 0.37521 0.79295 1.00000
  O17 O 0.77126 0.31182 0.25761 1.00000
  O18 O 0.22874 0.68818 0.74239 1.00000
  O19 O 0.12957 0.29154 0.37165 1.00000
  O20 O 0.87043 0.70846 0.62835 1.00000

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