Cs2Ba4Pu(SiO4)4

Alexandria ALEX

Alex-ID: agm010903555 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Cs2Ba4Pu(SiO4)4

Alex-ID

agm010903555

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

498.70

Å³

Cell a

7.3023

Cell b

7.3481

Cell c

10.4438

α angle

101.95

β angle

90.27

γ angle

113.92

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs2Ba4Pu(SiO4)4

2.00 · 7.4%

4.00 · 14.8%

1.00 · 3.7%

4.00 · 14.8%

16.00 · 59.3%

Energy & Stability

Energy above hull

0.0157

eV/atom

Formation energy

-3.2058

eV/atom

Corrected total energy

-211.3150

Raw total energy

-200.0783

Electronic Structure

Indirect band gap

0.3172

Direct band gap

0.3201

DOS at Fermi level

2.6861

Total magnetisation

2.0000

μB

Additional Information

Prototype ID

AB2C4D4E16_16_spg2

Decomposition

Cs2PuO4 BaSiO3

Computed at

2025-03-01 06:51:59

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: agm010903555).

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 agm010903555
data_agm010903555
_cell_length_a     7.30234
_cell_length_b     7.34810
_cell_length_c     10.44380
_cell_angle_alpha  101.94923
_cell_angle_beta   90.27083
_cell_angle_gamma  113.91909
_cell_volume       498.69946
_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
  Cs1 Cs 0.66396 0.33618 0.55010 1.00000
  Cs2 Cs 0.33604 0.66382 0.44990 1.00000
  Ba1 Ba 0.22588 0.96765 0.87766 1.00000
  Ba2 Ba 0.77412 0.03235 0.12234 1.00000
  Ba3 Ba 0.74262 0.46363 0.91667 1.00000
  Ba4 Ba 0.25738 0.53637 0.08333 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.67354 0.88268 0.77535 1.00000
  Si2 Si 0.32646 0.11732 0.22465 1.00000
  Si3 Si 0.26206 0.47013 0.75895 1.00000
  Si4 Si 0.73794 0.52987 0.24105 1.00000
  O1 O 0.62258 0.06310 0.86603 1.00000
  O2 O 0.37742 0.93690 0.13397 1.00000
  O3 O 0.81993 0.82710 0.86471 1.00000
  O4 O 0.18007 0.17290 0.13529 1.00000
  O5 O 0.75724 0.94126 0.63583 1.00000
  O6 O 0.24276 0.05874 0.36417 1.00000
  O7 O 0.45483 0.67234 0.72428 1.00000
  O8 O 0.54517 0.32766 0.27572 1.00000
  O9 O 0.11726 0.55787 0.84745 1.00000
  O10 O 0.88274 0.44213 0.15255 1.00000
  O11 O 0.14750 0.32714 0.61406 1.00000
  O12 O 0.85250 0.67286 0.38594 1.00000
  O13 O 0.35399 0.36107 0.84773 1.00000
  O14 O 0.64601 0.63893 0.15227 1.00000
  O15 O 0.85009 0.07151 0.39267 1.00000
  O16 O 0.14991 0.92849 0.60733 1.00000

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