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LiVSiCO7

Alexandria ALEX

Alex-ID: agm005255899 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
LiVSiCO7
Alex-ID
agm005255899
Elements
5
Sites
22
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
305.96
ų
Cell a
6.3329
Å
Cell b
5.5978
Å
Cell c
8.6539
Å
α angle
85.81
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiVSiCO7
Li
2.00 · 9.1%
V
2.00 · 9.1%
Si
2.00 · 9.1%
C
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0885
eV/atom
Formation energy
-2.3976
eV/atom
Corrected total energy
-173.5208
eV
Raw total energy
-160.3248
eV

Electronic Structure

Indirect band gap
1.8121
eV
Direct band gap
1.9709
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE7_37_spg4

Decomposition

LiVO3 SiO2 CO2

Computed at

2023-05-09 01:14:55.623885

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: agm005255899).

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…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005255899
data_agm005255899
_cell_length_a     6.33287
_cell_length_b     5.59775
_cell_length_c     8.65388
_cell_angle_alpha  85.81370
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       305.95996
_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 0.59518 0.75305 0.82796 1.00000
  Li2 Li 0.09518 0.24695 0.17204 1.00000
  V1 V 0.72722 0.20756 0.66160 1.00000
  V2 V 0.22722 0.79244 0.33840 1.00000
  Si1 Si 0.22633 0.26361 0.55044 1.00000
  Si2 Si 0.72633 0.73639 0.44956 1.00000
  C1 C 0.76523 0.26235 0.94113 1.00000
  C2 C 0.26523 0.73765 0.05887 1.00000
  O1 O 0.32024 0.70894 0.92543 1.00000
  O2 O 0.73740 0.05407 0.87892 1.00000
  O3 O 0.73390 0.43744 0.82974 1.00000
  O4 O 0.01614 0.20148 0.65451 1.00000
  O5 O 0.43383 0.20474 0.65742 1.00000
  O6 O 0.71716 0.89101 0.60324 1.00000
  O7 O 0.22522 0.54942 0.48903 1.00000
  O8 O 0.72522 0.45058 0.51097 1.00000
  O9 O 0.21716 0.10899 0.39676 1.00000
  O10 O 0.93383 0.79526 0.34258 1.00000
  O11 O 0.51614 0.79852 0.34549 1.00000
  O12 O 0.23390 0.56256 0.17026 1.00000
  O13 O 0.23740 0.94593 0.12108 1.00000
  O14 O 0.82024 0.29106 0.07457 1.00000
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