Rb2Ba4U(SiO4)4

Alexandria ALEX

Alex-ID: agm010902073 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Rb2Ba4U(SiO4)4

Alex-ID

agm010902073

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

498.47

Å³

Cell a

7.2919

Cell b

7.3448

Cell c

10.4332

α angle

102.60

β angle

89.67

γ angle

113.39

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb2Ba4U(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

0.0222

eV/atom

Formation energy

-3.2908

eV/atom

Corrected total energy

-210.7902

Raw total energy

-199.5535

Electronic Structure

Indirect band gap

2.0038

Direct band gap

2.0039

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4D4E16_16_spg2

Decomposition

Rb2UO4 BaSiO3

Computed at

2024-12-31 18:47:16

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: agm010902073).

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 agm010902073
data_agm010902073
_cell_length_a     7.29189
_cell_length_b     7.34482
_cell_length_c     10.43323
_cell_angle_alpha  102.60007
_cell_angle_beta   89.66662
_cell_angle_gamma  113.38935
_cell_volume       498.47164
_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
  Rb1 Rb 0.64888 0.32923 0.53325 1.00000
  Rb2 Rb 0.35112 0.67077 0.46675 1.00000
  Ba1 Ba 0.22524 0.96705 0.87379 1.00000
  Ba2 Ba 0.77476 0.03295 0.12621 1.00000
  Ba3 Ba 0.74386 0.45942 0.91391 1.00000
  Ba4 Ba 0.25614 0.54058 0.08609 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.67510 0.87988 0.77868 1.00000
  Si2 Si 0.32490 0.12012 0.22132 1.00000
  Si3 Si 0.26790 0.47087 0.75978 1.00000
  Si4 Si 0.73210 0.52913 0.24022 1.00000
  O1 O 0.62043 0.05987 0.86852 1.00000
  O2 O 0.37957 0.94013 0.13148 1.00000
  O3 O 0.82034 0.82466 0.86796 1.00000
  O4 O 0.17966 0.17534 0.13204 1.00000
  O5 O 0.76554 0.93973 0.64070 1.00000
  O6 O 0.23446 0.06027 0.35930 1.00000
  O7 O 0.46094 0.66898 0.72302 1.00000
  O8 O 0.53906 0.33102 0.27698 1.00000
  O9 O 0.12167 0.55995 0.84805 1.00000
  O10 O 0.87833 0.44005 0.15195 1.00000
  O11 O 0.15793 0.32572 0.61442 1.00000
  O12 O 0.84207 0.67428 0.38558 1.00000
  O13 O 0.35784 0.36165 0.84863 1.00000
  O14 O 0.64216 0.63835 0.15137 1.00000
  O15 O 0.84166 0.07901 0.39832 1.00000
  O16 O 0.15834 0.92099 0.60168 1.00000

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