Sr2LiV2(Si2O7)2

Alexandria ALEX

Alex-ID: agm005252275 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Sr2LiV2(Si2O7)2

Alex-ID

agm005252275

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

295.32

Å³

Cell a

5.5689

Cell b

7.3371

Cell c

8.2047

α angle

77.26

β angle

64.75

γ angle

87.28

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr2LiV2(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

0.1161

eV/atom

Formation energy

-2.9965

eV/atom

Corrected total energy

-183.5571

Raw total energy

-170.3610

Electronic Structure

Indirect band gap

1.0241

Direct band gap

1.0480

DOS at Fermi level

-0.0414

Total magnetisation

3.0000

μB

Additional Information

Prototype ID

AB2C2D4E14_15_spg1

Decomposition

LiV(SiO3)2 SrVSiO5 SrSiO3

Computed at

2023-05-09 12:59:21.424429

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: agm005252275).

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 agm005252275
data_agm005252275
_cell_length_a     5.56891
_cell_length_b     7.33712
_cell_length_c     8.20466
_cell_angle_alpha  77.26166
_cell_angle_beta   64.74553
_cell_angle_gamma  87.27541
_cell_volume       295.32434
_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 0.21549 0.29743 0.63794 1.00000
  Sr2 Sr 0.79034 0.69637 0.29114 1.00000
  Li1 Li 0.76958 0.90204 0.57539 1.00000
  V1 V 0.89415 0.24504 0.19680 1.00000
  V2 V 0.18240 0.80770 0.72828 1.00000
  Si1 Si 0.36764 0.49876 0.19914 1.00000
  Si2 Si 0.66858 0.53281 0.76139 1.00000
  Si3 Si 0.61893 0.08454 0.82656 1.00000
  Si4 Si 0.30064 0.93411 0.26127 1.00000
  O1 O 0.67759 0.31446 0.73411 1.00000
  O2 O 0.32168 0.71198 0.24112 1.00000
  O3 O 0.51635 0.52790 0.97840 1.00000
  O4 O 0.50044 0.05079 0.05210 1.00000
  O5 O 0.56146 0.40245 0.29501 1.00000
  O6 O 0.96973 0.63012 0.66432 1.00000
  O7 O 0.43915 0.00940 0.73818 1.00000
  O8 O 0.99198 0.98822 0.31017 1.00000
  O9 O 0.04606 0.72300 0.95494 1.00000
  O10 O 0.02504 0.27043 0.96062 1.00000
  O11 O 0.91376 0.00367 0.72761 1.00000
  O12 O 0.39697 0.94273 0.41898 1.00000
  O13 O 0.07233 0.39905 0.29755 1.00000
  O14 O 0.50970 0.64737 0.64483 1.00000

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