BaCa2(SiO3)3

Alexandria ALEX

Alex-ID: agm005268627 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

BaCa2(SiO3)3

Alex-ID

agm005268627

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

413.74

Å³

Cell a

6.7629

Cell b

6.8640

Cell c

9.7198

α angle

88.35

β angle

110.04

γ angle

102.26

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BaCa2(SiO3)3

2.00 · 6.7%

4.00 · 13.3%

6.00 · 20.0%

18.00 · 60.0%

Energy & Stability

Energy above hull

0.0057

eV/atom

Formation energy

-3.4303

eV/atom

Corrected total energy

-236.5479

Raw total energy

-223.9067

Electronic Structure

Indirect band gap

4.5750

Direct band gap

4.5812

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3D9_56_spg2

Decomposition

CaSiO3 BaSiO3

Computed at

2023-05-15 06:25:31.657149

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: agm005268627).

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 agm005268627
data_agm005268627
_cell_length_a     6.76289
_cell_length_b     6.86404
_cell_length_c     9.71980
_cell_angle_alpha  88.34671
_cell_angle_beta   110.04081
_cell_angle_gamma  102.26014
_cell_volume       413.73838
_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 0.16705 0.05176 0.84783 1.00000
  Ba2 Ba 0.83295 0.94824 0.15217 1.00000
  Ca1 Ca 0.27728 0.28382 0.51148 1.00000
  Ca2 Ca 0.72272 0.71618 0.48852 1.00000
  Ca3 Ca 0.22615 0.56326 0.17198 1.00000
  Ca4 Ca 0.77385 0.43674 0.82802 1.00000
  Si1 Si 0.29265 0.55956 0.80554 1.00000
  Si2 Si 0.70735 0.44044 0.19446 1.00000
  Si3 Si 0.22995 0.76372 0.51980 1.00000
  Si4 Si 0.77005 0.23628 0.48020 1.00000
  Si5 Si 0.62217 0.90248 0.77573 1.00000
  Si6 Si 0.37783 0.09752 0.22427 1.00000
  O1 O 0.48224 0.77094 0.87637 1.00000
  O2 O 0.51776 0.22906 0.12363 1.00000
  O3 O 0.15294 0.49214 0.91069 1.00000
  O4 O 0.84706 0.50786 0.08931 1.00000
  O5 O 0.40203 0.38834 0.76856 1.00000
  O6 O 0.59797 0.61166 0.23144 1.00000
  O7 O 0.13909 0.63695 0.64611 1.00000
  O8 O 0.86091 0.36305 0.35389 1.00000
  O9 O 0.03518 0.85417 0.41504 1.00000
  O10 O 0.96482 0.14583 0.58496 1.00000
  O11 O 0.33686 0.62753 0.44418 1.00000
  O12 O 0.66314 0.37247 0.55582 1.00000
  O13 O 0.23485 0.23375 0.26420 1.00000
  O14 O 0.76515 0.76625 0.73580 1.00000
  O15 O 0.22877 0.90029 0.12591 1.00000
  O16 O 0.77123 0.09971 0.87409 1.00000
  O17 O 0.57616 0.04672 0.37220 1.00000
  O18 O 0.42384 0.95328 0.62780 1.00000

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