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Ba2LiV2(Si2O7)2

Alexandria ALEX

Alex-ID: agm005282338 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ba2LiV2(Si2O7)2
Alex-ID
agm005282338
Elements
5
Sites
23
Space group
P1 (#1)
Crystal system
triclinic
Volume
308.58
ų
Cell a
5.5061
Å
Cell b
7.2633
Å
Cell c
8.1693
Å
α angle
90.82
°
β angle
109.12
°
γ angle
90.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2LiV2(Si2O7)2
Ba
2.00 · 8.7%
Li
1.00 · 4.3%
V
2.00 · 8.7%
Si
4.00 · 17.4%
O
14.00 · 60.9%

Energy & Stability

Energy above hull
0.0741
eV/atom
Formation energy
-3.0302
eV/atom
Corrected total energy
-184.7990
eV
Raw total energy
-171.6030
eV

Electronic Structure

Indirect band gap
0.3515
eV
Direct band gap
0.4165
eV
DOS at Fermi level
1.2490
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C2D4E14_13_spg1

Decomposition

LiV(SiO3)2 Ba2V(SiO4)2

Computed at

2023-05-09 09:29:15.470048

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: agm005282338).

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 agm005282338
data_agm005282338
_cell_length_a     5.50611
_cell_length_b     7.26327
_cell_length_c     8.16932
_cell_angle_alpha  90.81988
_cell_angle_beta   109.12461
_cell_angle_gamma  90.84226
_cell_volume       308.58225
_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
  Ba1 Ba 0.18777 0.74293 0.40372 1.00000
  Ba2 Ba 0.77897 0.23725 0.59151 1.00000
  Li1 Li 0.86238 0.48330 0.00479 1.00000
  V1 V 0.86801 0.74934 0.77156 1.00000
  V2 V 0.10366 0.22494 0.20209 1.00000
  Si1 Si 0.58073 0.51847 0.20154 1.00000
  Si2 Si 0.36433 0.46965 0.78135 1.00000
  Si3 Si 0.59433 0.96548 0.20677 1.00000
  Si4 Si 0.37838 0.01998 0.79190 1.00000
  O1 O 0.87112 0.44419 0.25784 1.00000
  O2 O 0.58109 0.55458 0.70256 1.00000
  O3 O 0.88536 0.04685 0.29249 1.00000
  O4 O 0.57999 0.93157 0.70295 1.00000
  O5 O 0.47484 0.50648 0.98875 1.00000
  O6 O 0.48202 0.99146 0.99821 1.00000
  O7 O 0.97181 0.73687 0.98456 1.00000
  O8 O 0.97192 0.25539 0.96920 1.00000
  O9 O 0.60925 0.74188 0.25715 1.00000
  O10 O 0.34755 0.24308 0.73399 1.00000
  O11 O 0.38874 0.42830 0.29196 1.00000
  O12 O 0.08028 0.55642 0.69262 1.00000
  O13 O 0.39809 0.04510 0.29945 1.00000
  O14 O 0.08841 0.93057 0.70116 1.00000
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