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Ba2LiV2(Si2O7)2

Alexandria ALEX

Alex-ID: agm005273989 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Ba2LiV2(Si2O7)2
Alex-ID
agm005273989
Elements
5
Sites
23
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
324.67
ų
Cell a
8.4931
Å
Cell b
8.4931
Å
Cell c
7.3328
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.13
°

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
0.1418
eV/atom
Formation energy
-2.9625
eV/atom
Corrected total energy
-183.2407
eV
Raw total energy
-170.0446
eV

Electronic Structure

Indirect band gap
0.7110
eV
Direct band gap
0.7341
eV
DOS at Fermi level
-0.2331
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C2D4E14_12_spg38

Decomposition

LiV(SiO3)2 Ba2V(SiO4)2

Computed at

2023-05-09 09:19:17.831191

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: agm005273989).

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 agm005273989
data_agm005273989
_cell_length_a     8.49310
_cell_length_b     8.49310
_cell_length_c     7.33283
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.13387
_cell_volume       324.67139
_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 0.80671 0.19329 0.50000 1.00000
  Ba2 Ba 0.17172 0.82828 0.00000 1.00000
  Li1 Li 0.34759 0.65241 0.00000 1.00000
  V1 V 0.12015 0.87985 0.50000 1.00000
  V2 V 0.91193 0.08807 0.00000 1.00000
  Si1 Si 0.41570 0.58430 0.28555 1.00000
  Si2 Si 0.61425 0.38575 0.23001 1.00000
  Si3 Si 0.41570 0.58430 0.71445 1.00000
  Si4 Si 0.61425 0.38575 0.76999 1.00000
  O1 O 0.13511 0.38892 0.19136 1.00000
  O2 O 0.41463 0.09753 0.31300 1.00000
  O3 O 0.13511 0.38892 0.80864 1.00000
  O4 O 0.41463 0.09753 0.68700 1.00000
  O5 O 0.51578 0.48422 0.27217 1.00000
  O6 O 0.51578 0.48422 0.72783 1.00000
  O7 O 0.01882 0.98118 0.50000 1.00000
  O8 O 0.02291 0.97709 0.00000 1.00000
  O9 O 0.38383 0.61617 0.50000 1.00000
  O10 O 0.63296 0.36704 0.00000 1.00000
  O11 O 0.61108 0.86489 0.19136 1.00000
  O12 O 0.90247 0.58537 0.31300 1.00000
  O13 O 0.61108 0.86489 0.80864 1.00000
  O14 O 0.90247 0.58537 0.68700 1.00000
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