Ba4Sr2Ce3(BiO6)3

Alexandria ALEX

Alex-ID: agm010164035 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ba4Sr2Ce3(BiO6)3

Alex-ID

agm010164035

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

512.81

Å³

Cell a

6.2171

Cell b

6.2282

Cell c

13.9474

α angle

102.65

β angle

102.86

γ angle

90.48

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba4Sr2Ce3(BiO6)3

4.00 · 13.3%

2.00 · 6.7%

3.00 · 10.0%

18.00 · 60.0%

Energy & Stability

Energy above hull

0.0281

eV/atom

Formation energy

-2.8976

eV/atom

Corrected total energy

-216.6913

Raw total energy

-204.0500

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

9.4554

Total magnetisation

0.0001

μB

Additional Information

Prototype ID

A2B3C3D4E18_2_spg1

Decomposition

Sr2CeO4 BaCeO3 CeO2 Ba10Ce(Bi3O10)3

Computed at

2024-12-28 17:28:21

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: agm010164035).

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 agm010164035
data_agm010164035
_cell_length_a     6.21712
_cell_length_b     6.22815
_cell_length_c     13.94737
_cell_angle_alpha  102.64715
_cell_angle_beta   102.86092
_cell_angle_gamma  90.47898
_cell_volume       512.80965
_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
  Ba1 Ba 0.24914 0.24727 0.99475 1.00000
  Ba2 Ba 0.59038 0.57175 0.66101 1.00000
  Ba3 Ba 0.91689 0.91220 0.33354 1.00000
  Ba4 Ba 0.75101 0.75557 0.00298 1.00000
  Sr1 Sr 0.06860 0.10751 0.67395 1.00000
  Sr2 Sr 0.41249 0.42620 0.34251 1.00000
  Ce1 Ce 0.83369 0.33579 0.16885 1.00000
  Ce2 Ce 0.17128 0.66354 0.83185 1.00000
  Ce3 Ce 0.49445 0.00047 0.49914 1.00000
  Bi1 Bi 0.99870 0.50450 0.50033 1.00000
  Bi2 Bi 0.33197 0.83542 0.16887 1.00000
  Bi3 Bi 0.66908 0.16164 0.83074 1.00000
  O1 O 0.05464 0.04464 0.16751 1.00000
  O2 O 0.35821 0.35732 0.82815 1.00000
  O3 O 0.67721 0.69212 0.48942 1.00000
  O4 O 0.97856 0.46199 0.32612 1.00000
  O5 O 0.29783 0.80149 0.00913 1.00000
  O6 O 0.64707 0.12561 0.66344 1.00000
  O7 O 0.30385 0.29956 0.49016 1.00000
  O8 O 0.60883 0.62560 0.16863 1.00000
  O9 O 0.98213 0.96239 0.82691 1.00000
  O10 O 0.36349 0.84815 0.32588 1.00000
  O11 O 0.71213 0.21088 0.00865 1.00000
  O12 O 0.04063 0.51802 0.66723 1.00000
  O13 O 0.89831 0.47670 0.86195 1.00000
  O14 O 0.20723 0.83810 0.53460 1.00000
  O15 O 0.55508 0.12905 0.20473 1.00000
  O16 O 0.09798 0.55226 0.13476 1.00000
  O17 O 0.46291 0.84190 0.81408 1.00000
  O18 O 0.76618 0.19235 0.47013 1.00000

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