K4Y2Pu(SiO4)4

Alexandria ALEX

Alex-ID: agm010901142 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

K4Y2Pu(SiO4)4

Alex-ID

agm010901142

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

414.41

Å³

Cell a

6.8079

Cell b

6.8369

Cell c

9.7489

α angle

94.04

β angle

99.27

γ angle

110.88

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K4Y2Pu(SiO4)4

4.00 · 14.8%

2.00 · 7.4%

1.00 · 3.7%

4.00 · 14.8%

16.00 · 59.3%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-3.2053

eV/atom

Corrected total energy

-219.2321

Raw total energy

-207.9955

Electronic Structure

Indirect band gap

0.4086

Direct band gap

0.4093

DOS at Fermi level

1.0089

Total magnetisation

2.0000

μB

Additional Information

Prototype ID

AB2C4D4E16_13_spg2

Decomposition

K4Y2Pu(SiO4)4

Computed at

2024-12-28 14:51:50

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: agm010901142).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010901142
data_agm010901142
_cell_length_a     6.80788
_cell_length_b     6.83694
_cell_length_c     9.74888
_cell_angle_alpha  94.03529
_cell_angle_beta   99.26602
_cell_angle_gamma  110.87505
_cell_volume       414.41038
_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 0.95617 0.24675 0.39636 1.00000
  K2 K 0.04383 0.75325 0.60364 1.00000
  K3 K 0.83214 0.18602 0.03740 1.00000
  K4 K 0.16786 0.81398 0.96260 1.00000
  Y1 Y 0.51873 0.27064 0.59669 1.00000
  Y2 Y 0.48127 0.72936 0.40331 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.96816 0.76567 0.26479 1.00000
  Si2 Si 0.03184 0.23433 0.73521 1.00000
  Si3 Si 0.37407 0.17081 0.26969 1.00000
  Si4 Si 0.62593 0.82919 0.73031 1.00000
  O1 O 0.83919 0.62402 0.10963 1.00000
  O2 O 0.16081 0.37598 0.89037 1.00000
  O3 O 0.81121 0.80914 0.36159 1.00000
  O4 O 0.18879 0.19086 0.63841 1.00000
  O5 O 0.12539 0.66095 0.34647 1.00000
  O6 O 0.87461 0.33905 0.65353 1.00000
  O7 O 0.11759 0.00169 0.22039 1.00000
  O8 O 0.88241 0.99831 0.77961 1.00000
  O9 O 0.38129 0.37007 0.37659 1.00000
  O10 O 0.61871 0.62993 0.62341 1.00000
  O11 O 0.51816 0.06936 0.36980 1.00000
  O12 O 0.48184 0.93064 0.63020 1.00000
  O13 O 0.45411 0.22477 0.12206 1.00000
  O14 O 0.54589 0.77523 0.87794 1.00000
  O15 O 0.57330 0.35326 0.86229 1.00000
  O16 O 0.42670 0.64674 0.13771 1.00000

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