Sr2LiV2(Si2O7)2

Alexandria ALEX

Alex-ID: agm005222984 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Sr2LiV2(Si2O7)2

Alex-ID

agm005222984

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

290.20

Å³

Cell a

5.4596

Cell b

7.1959

Cell c

7.8551

α angle

87.84

β angle

70.23

γ angle

89.19

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

0.0788

eV/atom

Formation energy

-3.0338

eV/atom

Corrected total energy

-184.4137

Raw total energy

-171.2177

Electronic Structure

Indirect band gap

0.5905

Direct band gap

0.6513

DOS at Fermi level

-0.1746

Total magnetisation

3.0000

μB

Additional Information

Prototype ID

AB2C2D4E14_13_spg1

Decomposition

LiV(SiO3)2 SrVSiO5 SrSiO3

Computed at

2023-05-09 09:56:06.499184

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: agm005222984).

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 agm005222984
data_agm005222984
_cell_length_a     5.45961
_cell_length_b     7.19589
_cell_length_c     7.85505
_cell_angle_alpha  87.84499
_cell_angle_beta   70.22966
_cell_angle_gamma  89.18926
_cell_volume       290.20343
_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 0.81951 0.23079 0.39096 1.00000
  Sr2 Sr 0.19653 0.74907 0.60152 1.00000
  Li1 Li 0.12453 0.48557 0.00033 1.00000
  V1 V 0.08517 0.22805 0.79305 1.00000
  V2 V 0.88870 0.74611 0.23849 1.00000
  Si1 Si 0.60213 0.51983 0.79024 1.00000
  Si2 Si 0.40566 0.46756 0.22880 1.00000
  Si3 Si 0.40162 0.01695 0.21636 1.00000
  Si4 Si 0.60409 0.96683 0.78352 1.00000
  O1 O 0.37431 0.23939 0.27676 1.00000
  O2 O 0.63839 0.74391 0.72646 1.00000
  O3 O 0.50534 0.50895 0.01234 1.00000
  O4 O 0.50639 0.98859 0.00151 1.00000
  O5 O 0.35250 0.45575 0.74076 1.00000
  O6 O 0.10841 0.54999 0.30823 1.00000
  O7 O 0.59930 0.92704 0.31440 1.00000
  O8 O 0.89785 0.04270 0.68898 1.00000
  O9 O 0.99526 0.73930 0.01454 1.00000
  O10 O 0.98160 0.25240 0.03922 1.00000
  O11 O 0.10880 0.92893 0.30939 1.00000
  O12 O 0.39647 0.05391 0.69606 1.00000
  O13 O 0.88030 0.42349 0.69595 1.00000
  O14 O 0.60211 0.54971 0.32380 1.00000

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