Li4Bi2C4SO16
Alexandria ALEXAlex-ID: agm006232425 · Space group: Fddd (#70)
Basic Information
Formula
Li4Bi2C4SO16
Alex-ID
agm006232425
Elements
5
Sites
54
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
705.62
ų
Cell a
10.7128
Å
Cell b
10.3902
Å
Cell c
9.2435
Å
α angle
65.83
°
β angle
62.24
°
γ angle
51.93
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li4Bi2C4SO16
Li
8.00 · 14.8%
Bi
4.00 · 7.4%
C
8.00 · 14.8%
S
2.00 · 3.7%
O
32.00 · 59.3%
Energy & Stability
Energy above hull
0.0797
eV/atom
Formation energy
-1.9772
eV/atom
Corrected total energy
-378.3125
eV
Raw total energy
-354.5123
eV
Electronic Structure
Indirect band gap
2.6262
eV
Direct band gap
2.6262
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3206
μB
Additional Information
Prototype ID
AB2C4D4E16_4_spg70
Decomposition
Li2SO4 LiBi(CO3)2
Computed at
2024-11-04 04:23:15
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: agm006232425).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006232425
data_agm006232425
_cell_length_a 10.71275
_cell_length_b 10.39016
_cell_length_c 9.24348
_cell_angle_alpha 65.83424
_cell_angle_beta 62.23815
_cell_angle_gamma 51.92761
_cell_volume 705.62039
_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 0.94455 0.55545 0.94455 1.00000
Li2 Li 0.95385 0.54615 0.54615 1.00000
Li3 Li 0.70385 0.29615 0.29615 1.00000
Li4 Li 0.69455 0.30545 0.69455 1.00000
Li5 Li 0.55545 0.94455 0.55545 1.00000
Li6 Li 0.54615 0.95385 0.95385 1.00000
Li7 Li 0.29615 0.70385 0.70385 1.00000
Li8 Li 0.30545 0.69455 0.30545 1.00000
Bi1 Bi 0.12500 0.62500 0.12500 1.00000
Bi2 Bi 0.62500 0.12500 0.12500 1.00000
Bi3 Bi 0.12500 0.12500 0.12500 1.00000
Bi4 Bi 0.12500 0.12500 0.62500 1.00000
C1 C 0.84818 0.29726 0.92371 1.00000
C2 C 0.95274 0.40182 0.31916 1.00000
C3 C 0.92371 0.93084 0.84818 1.00000
C4 C 0.93084 0.92371 0.29726 1.00000
C5 C 0.31916 0.32629 0.95274 1.00000
C6 C 0.32629 0.31916 0.40182 1.00000
C7 C 0.29726 0.84818 0.93084 1.00000
C8 C 0.40182 0.95274 0.32629 1.00000
S1 S 0.50000 0.50000 0.50000 1.00000
S2 S 0.75000 0.75000 0.75000 1.00000
O1 O 0.97569 0.28595 0.92484 1.00000
O2 O 0.55399 0.54410 0.31465 1.00000
O3 O 0.73194 0.29484 0.05988 1.00000
O4 O 0.95516 0.51806 0.33666 1.00000
O5 O 0.05988 0.91334 0.73194 1.00000
O6 O 0.94395 0.40603 0.18157 1.00000
O7 O 0.31465 0.58725 0.55399 1.00000
O8 O 0.54410 0.55399 0.58725 1.00000
O9 O 0.46846 0.18157 0.40603 1.00000
O10 O 0.91334 0.05988 0.29484 1.00000
O11 O 0.96405 0.27431 0.43648 1.00000
O12 O 0.58725 0.31465 0.54410 1.00000
O13 O 0.92484 0.81352 0.97569 1.00000
O14 O 0.81352 0.92484 0.28595 1.00000
O15 O 0.84397 0.30605 0.78154 1.00000
O16 O 0.18157 0.46846 0.94395 1.00000
O17 O 0.06843 0.78154 0.30605 1.00000
O18 O 0.40603 0.94395 0.46846 1.00000
O19 O 0.43648 0.32516 0.96405 1.00000
O20 O 0.32516 0.43648 0.27431 1.00000
O21 O 0.66275 0.93535 0.70590 1.00000
O22 O 0.28595 0.97569 0.81352 1.00000
O23 O 0.33666 0.19012 0.95516 1.00000
O24 O 0.78154 0.06843 0.84397 1.00000
O25 O 0.70590 0.69601 0.66275 1.00000
O26 O 0.93535 0.66275 0.69601 1.00000
O27 O 0.30605 0.84397 0.06843 1.00000
O28 O 0.19012 0.33666 0.51806 1.00000
O29 O 0.29484 0.73194 0.91334 1.00000
O30 O 0.51806 0.95516 0.19012 1.00000
O31 O 0.69601 0.70590 0.93535 1.00000
O32 O 0.27431 0.96405 0.32516 1.00000
