LiVSiO4

Alexandria ALEX

Alex-ID: agm005289741 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

LiVSiO4

Alex-ID

agm005289741

Elements

Sites

112

Space group

Cc (#9)

Crystal system

monoclinic

Volume

1,467.78

Å³

Cell a

10.2612

Cell b

10.2612

Cell c

17.4961

α angle

71.54

β angle

71.54

γ angle

58.79

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LiVSiO4

16.00 · 14.3%

64.00 · 57.1%

Energy & Stability

Energy above hull

0.0639

eV/atom

Formation energy

-2.7669

eV/atom

Corrected total energy

-890.5014

Raw total energy

-818.6429

Electronic Structure

Indirect band gap

2.4119

Direct band gap

2.4151

DOS at Fermi level

0.0000

Total magnetisation

32.0000

μB

Additional Information

Prototype ID

ABCD4_179_spg9

Decomposition

LiV(SiO3)2 V2O3 Li2SiO3

Computed at

2023-05-01 06:11:55.691091

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: agm005289741).

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

Loading 3D structure…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005289741
data_agm005289741
_cell_length_a     10.26124
_cell_length_b     10.26124
_cell_length_c     17.49606
_cell_angle_alpha  71.53733
_cell_angle_beta   71.53733
_cell_angle_gamma  58.78674
_cell_volume       1467.78073
_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
  Li1 Li 0.37110 0.43995 0.18321 1.00000
  Li2 Li 0.93503 0.36185 0.68761 1.00000
  Li3 Li 0.18307 0.26559 0.43642 1.00000
  Li4 Li 0.61780 0.76536 0.43526 1.00000
  Li5 Li 0.26514 0.68337 0.93540 1.00000
  Li6 Li 0.76691 0.11493 0.93864 1.00000
  Li7 Li 0.88047 0.49559 0.18540 1.00000
  Li8 Li 0.36185 0.93503 0.18761 1.00000
  Li9 Li 0.99406 0.87162 0.68789 1.00000
  Li10 Li 0.43995 0.37110 0.68321 1.00000
  Li11 Li 0.68337 0.26514 0.43540 1.00000
  Li12 Li 0.11493 0.76691 0.43864 1.00000
  Li13 Li 0.26559 0.18307 0.93642 1.00000
  Li14 Li 0.76536 0.61780 0.93526 1.00000
  Li15 Li 0.87162 0.99406 0.18789 1.00000
  Li16 Li 0.49559 0.88047 0.68540 1.00000
  V1 V 0.50060 0.12954 0.31409 1.00000
  V2 V 0.62845 0.56344 0.81233 1.00000
  V3 V 0.13303 0.99868 0.81443 1.00000
  V4 V 0.23433 0.38228 0.06297 1.00000
  V5 V 0.73666 0.80930 0.06650 1.00000
  V6 V 0.88177 0.23633 0.56163 1.00000
  V7 V 0.31318 0.73583 0.56491 1.00000
  V8 V 0.56344 0.62845 0.31233 1.00000
  V9 V 0.99868 0.13303 0.31443 1.00000
  V10 V 0.63056 0.06289 0.81402 1.00000
  V11 V 0.12954 0.50060 0.81409 1.00000
  V12 V 0.23633 0.88177 0.06163 1.00000
  V13 V 0.73583 0.31318 0.06491 1.00000
  V14 V 0.38228 0.23433 0.56297 1.00000
  V15 V 0.80930 0.73666 0.56650 1.00000
  V16 V 0.06289 0.63056 0.31402 1.00000
  Si1 Si 0.06175 0.68963 0.12230 1.00000
  Si2 Si 0.55728 0.12621 0.12491 1.00000
  Si3 Si 0.18732 0.05785 0.62323 1.00000
  Si4 Si 0.63068 0.56103 0.62275 1.00000
  Si5 Si 0.87569 0.43931 0.37270 1.00000
  Si6 Si 0.31383 0.93558 0.37583 1.00000
  Si7 Si 0.43710 0.37513 0.87325 1.00000
  Si8 Si 0.93748 0.81464 0.87640 1.00000
  Si9 Si 0.05785 0.18732 0.12323 1.00000
  Si10 Si 0.56103 0.63068 0.12275 1.00000
  Si11 Si 0.68963 0.06175 0.62230 1.00000
  Si12 Si 0.12621 0.55728 0.62491 1.00000
  Si13 Si 0.37513 0.43710 0.37325 1.00000
  Si14 Si 0.81464 0.93748 0.37640 1.00000
  Si15 Si 0.43931 0.87569 0.87270 1.00000
  Si16 Si 0.93558 0.31383 0.87583 1.00000
  O1 O 0.63490 0.97003 0.38828 1.00000
  O2 O 0.67686 0.17344 0.04748 1.00000
  O3 O 0.14047 0.58470 0.20418 1.00000
  O4 O 0.62557 0.08544 0.20820 1.00000
  O5 O 0.18173 0.60010 0.04554 1.00000
  O6 O 0.38316 0.27558 0.13478 1.00000
  O7 O 0.01430 0.46452 0.38297 1.00000
  O8 O 0.97142 0.13337 0.89001 1.00000
  O9 O 0.67934 0.67452 0.54152 1.00000
  O10 O 0.59730 0.64198 0.69951 1.00000
  O11 O 0.07986 0.12492 0.70824 1.00000
  O12 O 0.89205 0.69820 0.13501 1.00000
  O13 O 0.09976 0.18057 0.54656 1.00000
  O14 O 0.31838 0.10100 0.35930 1.00000
  O15 O 0.77505 0.38420 0.63408 1.00000
  O16 O 0.55043 0.97829 0.11254 1.00000
  O17 O 0.46058 0.51721 0.88012 1.00000
  O18 O 0.72265 0.60955 0.35885 1.00000
  O19 O 0.19915 0.88684 0.63493 1.00000
  O20 O 0.39436 0.81441 0.45483 1.00000
  O21 O 0.10512 0.81381 0.85956 1.00000
  O22 O 0.92647 0.35638 0.29377 1.00000
  O23 O 0.41816 0.84793 0.29689 1.00000
  O24 O 0.83656 0.31764 0.45215 1.00000
  O25 O 0.04650 0.35970 0.10626 1.00000
  O26 O 0.47994 0.55400 0.61393 1.00000
  O27 O 0.60850 0.22342 0.86050 1.00000
  O28 O 0.81654 0.89238 0.95606 1.00000
  O29 O 0.13337 0.97142 0.39001 1.00000
  O30 O 0.67452 0.67934 0.04152 1.00000
  O31 O 0.64198 0.59730 0.19951 1.00000
  O32 O 0.12492 0.07986 0.20824 1.00000
  O33 O 0.85283 0.92197 0.79639 1.00000
  O34 O 0.35103 0.42118 0.79603 1.00000
  O35 O 0.86386 0.04594 0.60490 1.00000
  O36 O 0.31740 0.33615 0.95387 1.00000
  O37 O 0.18057 0.09976 0.04656 1.00000
  O38 O 0.38420 0.77505 0.13408 1.00000
  O39 O 0.97003 0.63490 0.88828 1.00000
  O40 O 0.51721 0.46058 0.38012 1.00000
  O41 O 0.17344 0.67686 0.54748 1.00000
  O42 O 0.58470 0.14047 0.70418 1.00000
  O43 O 0.08544 0.62557 0.70820 1.00000
  O44 O 0.88684 0.19915 0.13493 1.00000
  O45 O 0.81381 0.10512 0.35956 1.00000
  O46 O 0.60010 0.18173 0.54554 1.00000
  O47 O 0.55400 0.47994 0.11393 1.00000
  O48 O 0.27558 0.38316 0.63478 1.00000
  O49 O 0.46452 0.01430 0.88297 1.00000
  O50 O 0.22342 0.60850 0.36050 1.00000
  O51 O 0.69820 0.89205 0.63501 1.00000
  O52 O 0.89238 0.81654 0.45606 1.00000
  O53 O 0.10100 0.31838 0.85930 1.00000
  O54 O 0.92197 0.85283 0.29639 1.00000
  O55 O 0.42118 0.35103 0.29603 1.00000
  O56 O 0.04594 0.86386 0.10490 1.00000
  O57 O 0.33615 0.31740 0.45387 1.00000
  O58 O 0.97829 0.55043 0.61254 1.00000
  O59 O 0.60955 0.72265 0.85885 1.00000
  O60 O 0.81441 0.39436 0.95483 1.00000
  O61 O 0.35638 0.92647 0.79377 1.00000
  O62 O 0.84793 0.41816 0.79689 1.00000
  O63 O 0.31764 0.83656 0.95215 1.00000
  O64 O 0.35970 0.04650 0.60626 1.00000

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