Cs2Ba4Pu(GeO4)4

Alexandria ALEX

Alex-ID: agm010895029 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Cs2Ba4Pu(GeO4)4

Alex-ID

agm010895029

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

531.01

Å³

Cell a

7.4499

Cell b

7.4785

Cell c

10.6301

α angle

101.24

β angle

91.02

γ angle

113.19

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs2Ba4Pu(GeO4)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

0.0087

eV/atom

Formation energy

-2.7055

eV/atom

Corrected total energy

-194.5845

Raw total energy

-183.3478

Electronic Structure

Indirect band gap

0.3766

Direct band gap

0.3815

DOS at Fermi level

1.6147

Total magnetisation

2.0000

μB

Additional Information

Prototype ID

AB2C4D4E16_16_spg2

Decomposition

Cs2PuO4 BaGeO3

Computed at

2024-12-28 14:38:38

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: agm010895029).

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 agm010895029
data_agm010895029
_cell_length_a     7.44990
_cell_length_b     7.47849
_cell_length_c     10.63012
_cell_angle_alpha  101.24221
_cell_angle_beta   91.02114
_cell_angle_gamma  113.18893
_cell_volume       531.00700
_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 0.67804 0.32870 0.55075 1.00000
  Cs2 Cs 0.32196 0.67130 0.44925 1.00000
  Ba1 Ba 0.22681 0.96742 0.88032 1.00000
  Ba2 Ba 0.77319 0.03258 0.11968 1.00000
  Ba3 Ba 0.74151 0.46808 0.91765 1.00000
  Ba4 Ba 0.25849 0.53192 0.08235 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.67725 0.89103 0.77292 1.00000
  Ge2 Ge 0.32275 0.10897 0.22708 1.00000
  Ge3 Ge 0.25409 0.46467 0.75672 1.00000
  Ge4 Ge 0.74591 0.53533 0.24328 1.00000
  O1 O 0.61895 0.07490 0.87154 1.00000
  O2 O 0.38105 0.92510 0.12846 1.00000
  O3 O 0.82990 0.83056 0.86990 1.00000
  O4 O 0.17010 0.16944 0.13010 1.00000
  O5 O 0.75554 0.95701 0.62469 1.00000
  O6 O 0.24446 0.04299 0.37531 1.00000
  O7 O 0.45111 0.67040 0.70974 1.00000
  O8 O 0.54889 0.32960 0.29026 1.00000
  O9 O 0.10936 0.56304 0.85397 1.00000
  O10 O 0.89064 0.43696 0.14603 1.00000
  O11 O 0.12841 0.32133 0.60387 1.00000
  O12 O 0.87159 0.67867 0.39613 1.00000
  O13 O 0.35567 0.35467 0.85422 1.00000
  O14 O 0.64433 0.64533 0.14578 1.00000
  O15 O 0.85951 0.06380 0.38354 1.00000
  O16 O 0.14049 0.93620 0.61646 1.00000

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