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Li3SiBiCO7

Alexandria ALEX

Alex-ID: agm005269808 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Li3SiBiCO7
Alex-ID
agm005269808
Elements
5
Sites
26
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
311.77
ų
Cell a
6.8647
Å
Cell b
5.0169
Å
Cell c
9.1448
Å
α angle
81.86
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3SiBiCO7
Li
6.00 · 23.1%
Si
2.00 · 7.7%
Bi
2.00 · 7.7%
C
2.00 · 7.7%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.0606
eV/atom
Formation energy
-2.3482
eV/atom
Corrected total energy
-179.0078
eV
Raw total energy
-169.1758
eV

Electronic Structure

Indirect band gap
3.7640
eV
Direct band gap
3.9405
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3E7_8_spg11

Decomposition

Si3(BiO3)4 Bi2O3 Li2CO3 Li2SiO3

Computed at

2023-05-10 15:16:59.664910

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: agm005269808).

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 agm005269808
data_agm005269808
_cell_length_a     6.86468
_cell_length_b     5.01692
_cell_length_c     9.14483
_cell_angle_alpha  81.85763
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       311.76902
_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 0.25000 0.14761 0.90191 1.00000
  Li2 Li 0.04811 0.70343 0.75036 1.00000
  Li3 Li 0.45189 0.70343 0.75036 1.00000
  Li4 Li 0.54811 0.29657 0.24964 1.00000
  Li5 Li 0.95189 0.29657 0.24964 1.00000
  Li6 Li 0.75000 0.85239 0.09809 1.00000
  Si1 Si 0.25000 0.23400 0.61169 1.00000
  Si2 Si 0.75000 0.76600 0.38831 1.00000
  Bi1 Bi 0.75000 0.22139 0.64816 1.00000
  Bi2 Bi 0.25000 0.77861 0.35184 1.00000
  C1 C 0.75000 0.39081 0.95742 1.00000
  C2 C 0.25000 0.60919 0.04258 1.00000
  O1 O 0.25000 0.54413 0.90933 1.00000
  O2 O 0.75000 0.14133 0.93725 1.00000
  O3 O 0.75000 0.57824 0.84277 1.00000
  O4 O 0.06573 0.10322 0.71390 1.00000
  O5 O 0.43427 0.10322 0.71390 1.00000
  O6 O 0.25000 0.56714 0.60267 1.00000
  O7 O 0.75000 0.82812 0.55953 1.00000
  O8 O 0.25000 0.17188 0.44047 1.00000
  O9 O 0.75000 0.43286 0.39733 1.00000
  O10 O 0.56573 0.89678 0.28610 1.00000
  O11 O 0.93427 0.89678 0.28610 1.00000
  O12 O 0.25000 0.42176 0.15723 1.00000
  O13 O 0.25000 0.85867 0.06275 1.00000
  O14 O 0.75000 0.45587 0.09067 1.00000
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