Sr2CaV2(Si2O7)2

Alexandria ALEX

Alex-ID: agm005240695 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Sr2CaV2(Si2O7)2

Alex-ID

agm005240695

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

311.95

Å³

Cell a

5.8592

Cell b

7.3362

Cell c

7.8370

α angle

85.77

β angle

73.23

γ angle

75.27

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

0.0973

eV/atom

Formation energy

-3.1188

eV/atom

Corrected total energy

-186.4583

Raw total energy

-173.2622

Electronic Structure

Indirect band gap

1.9292

Direct band gap

1.9292

DOS at Fermi level

0.0000

Total magnetisation

4.0000

μB

Additional Information

Prototype ID

AB2C2D4E14_21_spg1

Decomposition

CaSiO3 V2SiO5 SrSiO3

Computed at

2023-05-09 10:52:55.885043

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: agm005240695).

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 agm005240695
data_agm005240695
_cell_length_a     5.85919
_cell_length_b     7.33622
_cell_length_c     7.83702
_cell_angle_alpha  85.76752
_cell_angle_beta   73.23493
_cell_angle_gamma  75.27196
_cell_volume       311.95228
_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 0.84727 0.77579 0.47626 1.00000
  Sr2 Sr 0.15034 0.24874 0.57567 1.00000
  Ca1 Ca 0.96572 0.51105 0.99289 1.00000
  V1 V 0.13501 0.89413 0.84627 1.00000
  V2 V 0.84037 0.10400 0.15095 1.00000
  Si1 Si 0.50519 0.49134 0.79799 1.00000
  Si2 Si 0.42813 0.52124 0.21139 1.00000
  Si3 Si 0.40002 0.96692 0.21823 1.00000
  Si4 Si 0.59809 0.06491 0.80504 1.00000
  O1 O 0.48137 0.73625 0.18812 1.00000
  O2 O 0.52385 0.27857 0.72410 1.00000
  O3 O 0.38940 0.47578 0.01789 1.00000
  O4 O 0.53473 0.06420 0.02473 1.00000
  O5 O 0.77422 0.53357 0.73841 1.00000
  O6 O 0.69081 0.38544 0.22410 1.00000
  O7 O 0.10592 0.05073 0.29865 1.00000
  O8 O 0.45966 0.93712 0.73059 1.00000
  O9 O 0.03510 0.18154 0.92830 1.00000
  O10 O 0.97490 0.83035 0.07825 1.00000
  O11 O 0.54642 0.02445 0.34775 1.00000
  O12 O 0.89227 0.97758 0.70904 1.00000
  O13 O 0.26912 0.62537 0.74234 1.00000
  O14 O 0.18543 0.50611 0.36470 1.00000

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