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KSrPuMg(SiO3)4

Alexandria ALEX

Alex-ID: agm010488203 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
KSrPuMg(SiO3)4
Alex-ID
agm010488203
Elements
6
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
262.09
ų
Cell a
7.0720
Å
Cell b
7.0720
Å
Cell c
5.3931
Å
α angle
80.33
°
β angle
80.33
°
γ angle
87.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSrPuMg(SiO3)4
K
1.00 · 5.0%
Sr
1.00 · 5.0%
Pu
1.00 · 5.0%
Mg
1.00 · 5.0%
Si
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0562
eV/atom
Formation energy
-3.2095
eV/atom
Corrected total energy
-164.0984
eV
Raw total energy
-155.6709
eV

Electronic Structure

Indirect band gap
0.1948
eV
Direct band gap
0.2529
eV
DOS at Fermi level
3.9778
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABCDE4F12_1_spg5

Decomposition

K2Mg5(Si2O5)6 SrSiO3 K2Mg(Si2O5)2 Pu2O3

Computed at

2024-05-14 23:06:45.913207

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: agm010488203).

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 agm010488203
data_agm010488203
_cell_length_a     7.07200
_cell_length_b     7.07200
_cell_length_c     5.39306
_cell_angle_alpha  80.32813
_cell_angle_beta   80.32813
_cell_angle_gamma  87.72087
_cell_volume       262.09290
_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 0.32166 0.67834 0.50000 1.00000
  Sr1 Sr 0.68756 0.31244 0.00000 1.00000
  Pu1 Pu 0.10653 0.89347 0.00000 1.00000
  Mg1 Mg 0.89081 0.10919 0.50000 1.00000
  Si1 Si 0.80393 0.62674 0.47575 1.00000
  Si2 Si 0.37326 0.19607 0.52425 1.00000
  Si3 Si 0.19349 0.36296 0.03707 1.00000
  Si4 Si 0.63704 0.80651 0.96293 1.00000
  O1 O 0.68857 0.65006 0.21943 1.00000
  O2 O 0.34994 0.31143 0.78057 1.00000
  O3 O 0.33466 0.35299 0.26077 1.00000
  O4 O 0.64701 0.66534 0.73923 1.00000
  O5 O 0.86893 0.40566 0.54760 1.00000
  O6 O 0.59434 0.13107 0.45240 1.00000
  O7 O 0.11688 0.57828 0.96641 1.00000
  O8 O 0.42172 0.88312 0.03359 1.00000
  O9 O 0.95202 0.80522 0.41885 1.00000
  O10 O 0.19478 0.04798 0.58115 1.00000
  O11 O 0.02204 0.20514 0.12347 1.00000
  O12 O 0.79486 0.97796 0.87653 1.00000
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