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K2Pu(Si2O5)3

Alexandria ALEX

Alex-ID: agm020355233 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
K2Pu(Si2O5)3
Alex-ID
agm020355233
Elements
4
Sites
48
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
807.49
ų
Cell a
9.0417
Å
Cell b
9.0417
Å
Cell c
13.3396
Å
α angle
90.00
°
β angle
90.00
°
γ angle
132.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Pu(Si2O5)3
K
4.00 · 8.3%
Pu
2.00 · 4.2%
Si
12.00 · 25.0%
O
30.00 · 62.5%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-3.1804
eV/atom
Corrected total energy
-399.5545
eV
Raw total energy
-378.4858
eV

Electronic Structure

Indirect band gap
0.5426
eV
Direct band gap
0.5597
eV
DOS at Fermi level
-1.3243
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C6D15_11_spg36

Decomposition

K2Pu(Si2O5)3

Computed at

2025-01-23 01:50:13

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: agm020355233).

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 agm020355233
data_agm020355233
_cell_length_a     9.04168
_cell_length_b     9.04168
_cell_length_c     13.33963
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  132.22997
_cell_volume       807.49422
_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 0.61099 0.38901 0.13213 1.00000
  K2 K 0.38901 0.61099 0.63213 1.00000
  K3 K 0.75172 0.24828 0.87019 1.00000
  K4 K 0.24828 0.75172 0.37019 1.00000
  Pu1 Pu 0.87454 0.12546 0.52411 1.00000
  Pu2 Pu 0.12546 0.87454 0.02411 1.00000
  Si1 Si 0.85751 0.14249 0.24713 1.00000
  Si2 Si 0.14249 0.85751 0.74713 1.00000
  Si3 Si 0.90579 0.51581 0.59081 1.00000
  Si4 Si 0.48419 0.09421 0.59081 1.00000
  Si5 Si 0.09421 0.48419 0.09081 1.00000
  Si6 Si 0.51581 0.90579 0.09081 1.00000
  Si7 Si 0.32595 0.23517 0.44996 1.00000
  Si8 Si 0.76483 0.67405 0.44996 1.00000
  Si9 Si 0.67405 0.76483 0.94996 1.00000
  Si10 Si 0.23517 0.32595 0.94996 1.00000
  Si11 Si 0.04213 0.95787 0.26984 1.00000
  Si12 Si 0.95787 0.04213 0.76984 1.00000
  O1 O 0.84378 0.15622 0.36594 1.00000
  O2 O 0.15622 0.84378 0.86594 1.00000
  O3 O 0.99280 0.36615 0.19752 1.00000
  O4 O 0.63385 0.00720 0.19752 1.00000
  O5 O 0.00720 0.63385 0.69752 1.00000
  O6 O 0.36615 0.99280 0.69752 1.00000
  O7 O 0.95336 0.04664 0.21602 1.00000
  O8 O 0.04664 0.95336 0.71602 1.00000
  O9 O 0.01858 0.44943 0.54407 1.00000
  O10 O 0.55057 0.98142 0.54407 1.00000
  O11 O 0.98142 0.55057 0.04407 1.00000
  O12 O 0.44943 0.01858 0.04407 1.00000
  O13 O 0.91170 0.65487 0.50881 1.00000
  O14 O 0.34513 0.08830 0.50881 1.00000
  O15 O 0.08830 0.34513 0.00881 1.00000
  O16 O 0.65487 0.91170 0.00881 1.00000
  O17 O 0.67368 0.32632 0.62211 1.00000
  O18 O 0.32632 0.67368 0.12211 1.00000
  O19 O 0.19082 0.26185 0.51029 1.00000
  O20 O 0.73815 0.80918 0.51029 1.00000
  O21 O 0.80918 0.73815 0.01029 1.00000
  O22 O 0.26185 0.19082 0.01029 1.00000
  O23 O 0.55022 0.44978 0.42854 1.00000
  O24 O 0.44978 0.55022 0.92854 1.00000
  O25 O 0.23568 0.13273 0.33911 1.00000
  O26 O 0.86727 0.76432 0.33911 1.00000
  O27 O 0.76432 0.86727 0.83911 1.00000
  O28 O 0.13273 0.23568 0.83911 1.00000
  O29 O 0.11456 0.88544 0.18905 1.00000
  O30 O 0.88544 0.11456 0.68905 1.00000
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