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SrPu(PO4)2

Alexandria ALEX

Alex-ID: agm064246453 · Space group: C2 (#5)

Basic Information

Formula
SrPu(PO4)2
Alex-ID
agm064246453
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
179.26
ų
Cell a
4.9791
Å
Cell b
4.9791
Å
Cell c
7.9211
Å
α angle
88.81
°
β angle
88.81
°
γ angle
65.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPu(PO4)2
Sr
1.00 · 8.3%
Pu
1.00 · 8.3%
P
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0175
eV/atom
Formation energy
-3.1674
eV/atom
Corrected total energy
-104.5153
eV
Raw total energy
-98.8970
eV

Electronic Structure

Indirect band gap
0.2159
eV
Direct band gap
0.2709
eV
DOS at Fermi level
6.0973
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D8_249_spg5

Decomposition

Sr2P2O7 Pu2P2O9

Computed at

2024-10-16 08:10:36.090033

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: agm064246453).

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 agm064246453
data_agm064246453
_cell_length_a     4.97908
_cell_length_b     4.97908
_cell_length_c     7.92112
_cell_angle_alpha  88.80787
_cell_angle_beta   88.80787
_cell_angle_gamma  65.94095
_cell_volume       179.25938
_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
  Sr1 Sr 0.04577 0.95423 0.50000 1.00000
  Pu1 Pu 0.00851 0.99149 0.00000 1.00000
  P1 P 0.36377 0.36921 0.76335 1.00000
  P2 P 0.63079 0.63623 0.23665 1.00000
  O1 O 0.29400 0.71544 0.21163 1.00000
  O2 O 0.25138 0.33050 0.59290 1.00000
  O3 O 0.21962 0.28125 0.91944 1.00000
  O4 O 0.71875 0.78038 0.08056 1.00000
  O5 O 0.66950 0.74862 0.40710 1.00000
  O6 O 0.80822 0.29513 0.22419 1.00000
  O7 O 0.28456 0.70600 0.78837 1.00000
  O8 O 0.70487 0.19178 0.77581 1.00000
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