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HEAS Data Platform · Materials Science Database

KSrPuO5

Alexandria ALEX

Alex-ID: agm028224967 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
KSrPuO5
Alex-ID
agm028224967
Elements
4
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
251.89
ų
Cell a
5.9462
Å
Cell b
7.2312
Å
Cell c
7.1184
Å
α angle
96.73
°
β angle
112.93
°
γ angle
110.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSrPuO5
K
2.00 · 12.5%
Sr
2.00 · 12.5%
Pu
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.9382
eV/atom
Corrected total energy
-130.8406
eV
Raw total energy
-123.8177
eV

Electronic Structure

Indirect band gap
0.7423
eV
Direct band gap
0.7502
eV
DOS at Fermi level
-0.3452
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABCD5_225_spg15

Decomposition

KSrPuO5

Computed at

2024-10-16 02:14:38.916691

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: agm028224967).

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 agm028224967
data_agm028224967
_cell_length_a     5.94624
_cell_length_b     7.23122
_cell_length_c     7.11840
_cell_angle_alpha  96.72621
_cell_angle_beta   112.93347
_cell_angle_gamma  110.69735
_cell_volume       251.89379
_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
  K1 K 0.67290 0.98658 0.36794 1.00000
  K2 K 0.32710 0.01342 0.63206 1.00000
  Sr1 Sr 0.80874 0.43677 0.15796 1.00000
  Sr2 Sr 0.19126 0.56323 0.84204 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  O1 O 0.86727 0.78894 0.68451 1.00000
  O2 O 0.13273 0.21106 0.31549 1.00000
  O3 O 0.90694 0.20917 0.87660 1.00000
  O4 O 0.09306 0.79083 0.12340 1.00000
  O5 O 0.49092 0.56727 0.23806 1.00000
  O6 O 0.50908 0.43273 0.76194 1.00000
  O7 O 0.73705 0.37305 0.49466 1.00000
  O8 O 0.26295 0.62695 0.50534 1.00000
  O9 O 0.64840 0.87815 0.98137 1.00000
  O10 O 0.35160 0.12185 0.01863 1.00000
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