Sr2CaV2(Si2O7)2

Alexandria ALEX

Alex-ID: agm005290635 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula

Sr2CaV2(Si2O7)2

Alex-ID

agm005290635

Elements

Sites

Space group

Pm (#6)

Crystal system

monoclinic

Volume

306.53

Å³

Cell a

7.2690

Cell b

5.6704

Cell c

7.7896

α angle

72.69

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr2CaV2(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

0.2556

eV/atom

Formation energy

-2.9605

eV/atom

Corrected total energy

-182.8175

Raw total energy

-169.6214

Electronic Structure

Indirect band gap

0.8686

Direct band gap

0.9501

DOS at Fermi level

-0.1095

Total magnetisation

4.0000

μB

Additional Information

Prototype ID

AB2C2D4E14_11_spg6

Decomposition

CaSiO3 V2SiO5 SrSiO3

Computed at

2023-05-09 10:20:24.453380

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: agm005290635).

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 agm005290635
data_agm005290635
_cell_length_a     7.26898
_cell_length_b     5.67040
_cell_length_c     7.78965
_cell_angle_alpha  72.68607
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       306.52533
_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
  Sr1 Sr 0.00000 0.79575 0.43057 1.00000
  Sr2 Sr 0.50000 0.13630 0.65188 1.00000
  Ca1 Ca 0.00000 0.73565 0.00611 1.00000
  V1 V 0.00000 0.16509 0.73279 1.00000
  V2 V 0.50000 0.87865 0.21434 1.00000
  Si1 Si 0.71877 0.59013 0.78212 1.00000
  Si2 Si 0.76873 0.36733 0.22123 1.00000
  Si3 Si 0.23127 0.36733 0.22123 1.00000
  Si4 Si 0.28123 0.59013 0.78212 1.00000
  O1 O 0.00000 0.35382 0.26178 1.00000
  O2 O 0.50000 0.63178 0.72689 1.00000
  O3 O 0.74742 0.46621 0.99820 1.00000
  O4 O 0.25258 0.46621 0.99820 1.00000
  O5 O 0.81598 0.86309 0.72347 1.00000
  O6 O 0.71339 0.61332 0.27721 1.00000
  O7 O 0.30948 0.09667 0.32038 1.00000
  O8 O 0.20063 0.42053 0.66383 1.00000
  O9 O 0.50000 0.00212 0.97314 1.00000
  O10 O 0.00000 0.11211 0.97132 1.00000
  O11 O 0.28661 0.61332 0.27721 1.00000
  O12 O 0.18402 0.86309 0.72347 1.00000
  O13 O 0.79937 0.42053 0.66383 1.00000
  O14 O 0.69052 0.09667 0.32038 1.00000

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