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Sr2Pu2Pb2O

Alexandria ALEX

Alex-ID: agm025336902 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Sr2Pu2Pb2O
Alex-ID
agm025336902
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
208.13
ų
Cell a
9.5794
Å
Cell b
9.5794
Å
Cell c
9.5794
Å
α angle
150.85
°
β angle
150.85
°
γ angle
41.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Pu2Pb2O
Sr
2.00 · 28.6%
Pu
2.00 · 28.6%
Pb
2.00 · 28.6%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0301
eV/atom
Formation energy
-1.1062
eV/atom
Corrected total energy
-52.1615
eV
Raw total energy
-51.4592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
15.2982
Total magnetisation
10.3478
μB

Additional Information

Prototype ID

AB2C2D2_1_spg139

Decomposition

Pu2O3 SrPb Pu

Computed at

2025-06-26 08:04:24

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: agm025336902).

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 agm025336902
data_agm025336902
_cell_length_a     9.57937
_cell_length_b     9.57937
_cell_length_c     9.57937
_cell_angle_alpha  150.84691
_cell_angle_beta   150.84691
_cell_angle_gamma  41.69963
_cell_volume       208.12853
_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 0.17270 0.17270 0.00000 1.00000
  Sr2 Sr 0.82730 0.82730 0.00000 1.00000
  Pu1 Pu 0.50000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
  Pb1 Pb 0.37024 0.37024 0.00000 1.00000
  Pb2 Pb 0.62976 0.62976 1.00000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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