Ba2CaV2(Si2O7)2

Alexandria ALEX

Alex-ID: agm005237783 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ba2CaV2(Si2O7)2

Alex-ID

agm005237783

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

330.73

Å³

Cell a

5.9184

Cell b

7.3186

Cell c

8.1511

α angle

90.06

β angle

105.99

γ angle

102.46

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba2CaV2(Si2O7)2

2.00 · 8.7%

1.00 · 4.3%

2.00 · 8.7%

4.00 · 17.4%

14.00 · 60.9%

Energy & Stability

Energy above hull

0.0878

eV/atom

Formation energy

-3.1145

eV/atom

Corrected total energy

-186.8247

Raw total energy

-173.6286

Electronic Structure

Indirect band gap

1.9706

Direct band gap

1.9793

DOS at Fermi level

0.0000

Total magnetisation

4.0000

μB

Additional Information

Prototype ID

AB2C2D4E14_21_spg1

Decomposition

Ba2Si3O8 CaSiO3 V2O3

Computed at

2023-05-09 10:40:15.179173

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: agm005237783).

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 agm005237783
data_agm005237783
_cell_length_a     5.91838
_cell_length_b     7.31860
_cell_length_c     8.15113
_cell_angle_alpha  90.05699
_cell_angle_beta   105.98685
_cell_angle_gamma  102.45891
_cell_volume       330.72606
_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 0.22326 0.24330 0.43287 1.00000
  Ba2 Ba 0.86058 0.75941 0.57167 1.00000
  Ca1 Ca 0.05343 0.02679 0.97688 1.00000
  V1 V 0.89638 0.39460 0.83004 1.00000
  V2 V 0.14710 0.62508 0.15270 1.00000
  Si1 Si 0.61067 0.48097 0.18948 1.00000
  Si2 Si 0.42191 0.54608 0.78410 1.00000
  Si3 Si 0.57272 0.03104 0.20960 1.00000
  Si4 Si 0.50624 0.98257 0.81308 1.00000
  O1 O 0.45833 0.56755 0.29820 1.00000
  O2 O 0.13699 0.44714 0.69845 1.00000
  O3 O 0.30430 0.92213 0.22153 1.00000
  O4 O 0.25143 0.04334 0.75549 1.00000
  O5 O 0.51434 0.53219 0.99035 1.00000
  O6 O 0.61177 0.96985 0.02403 1.00000
  O7 O 0.03348 0.34092 0.05557 1.00000
  O8 O 0.01312 0.68123 0.92619 1.00000
  O9 O 0.53722 0.25176 0.19838 1.00000
  O10 O 0.46913 0.76555 0.72999 1.00000
  O11 O 0.89748 0.57148 0.27699 1.00000
  O12 O 0.58330 0.44756 0.69279 1.00000
  O13 O 0.80602 0.01727 0.35952 1.00000
  O14 O 0.73711 0.10220 0.75742 1.00000

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