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SrPu(HO2)3

Alexandria ALEX

Alex-ID: agm006751691 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
SrPu(HO2)3
Alex-ID
agm006751691
Elements
4
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
276.50
ų
Cell a
6.8315
Å
Cell b
6.9163
Å
Cell c
6.9009
Å
α angle
114.37
°
β angle
88.18
°
γ angle
110.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPu(HO2)3
Sr
2.00 · 9.1%
Pu
2.00 · 9.1%
H
6.00 · 27.3%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3941
eV/atom
Corrected total energy
-163.6503
eV
Raw total energy
-155.2228
eV

Electronic Structure

Indirect band gap
0.8123
eV
Direct band gap
0.8162
eV
DOS at Fermi level
-0.3453
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC3D6_49_spg2

Decomposition

SrPu(HO2)3

Computed at

2025-03-11 07:07:04

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: agm006751691).

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 agm006751691
data_agm006751691
_cell_length_a     6.83148
_cell_length_b     6.91631
_cell_length_c     6.90087
_cell_angle_alpha  114.36643
_cell_angle_beta   88.18281
_cell_angle_gamma  110.15255
_cell_volume       276.49573
_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 0.01804 0.68356 0.32185 1.00000
  Sr2 Sr 0.98196 0.31644 0.67815 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  H1 H 0.45823 0.21116 0.04769 1.00000
  H2 H 0.54177 0.78884 0.95231 1.00000
  H3 H 0.40985 0.97534 0.20259 1.00000
  H4 H 0.59015 0.02466 0.79741 1.00000
  H5 H 0.50421 0.82570 0.28070 1.00000
  H6 H 0.49579 0.17430 0.71930 1.00000
  O1 O 0.99212 0.28876 0.05017 1.00000
  O2 O 0.00788 0.71124 0.94983 1.00000
  O3 O 0.94933 0.03676 0.28174 1.00000
  O4 O 0.05067 0.96324 0.71826 1.00000
  O5 O 0.36015 0.30235 0.62471 1.00000
  O6 O 0.63985 0.69765 0.37529 1.00000
  O7 O 0.74584 0.42613 0.48607 1.00000
  O8 O 0.25416 0.57387 0.51393 1.00000
  O9 O 0.36444 0.18683 0.15429 1.00000
  O10 O 0.63556 0.81317 0.84571 1.00000
  O11 O 0.38741 0.82183 0.19617 1.00000
  O12 O 0.61259 0.17817 0.80383 1.00000
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