Li3NbS4
Alexandria ALEXAlex-ID: agm003281002 · Space group: Pbca (#61)
Basic Information
Formula
Li3NbS4
Alex-ID
agm003281002
Elements
3
Sites
64
Space group
Pbca (#61)
Crystal system
orthorhombic
Volume
1,590.05
ų
Cell a
11.4137
Å
Cell b
11.1543
Å
Cell c
12.4894
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li3NbS4
Li
24.00 · 37.5%
Nb
8.00 · 12.5%
S
32.00 · 50.0%
Energy & Stability
Energy above hull
0.0328
eV/atom
Formation energy
-1.4601
eV/atom
Corrected total energy
-352.0132
eV
Raw total energy
-330.7825
eV
Electronic Structure
Indirect band gap
2.5195
eV
Direct band gap
2.5195
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C4_643_spg61
Decomposition
Li9(NbS2)14 Nb2S9 Li2S
Computed at
2022-05-15 01:53:26.038310
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: agm003281002).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003281002
data_agm003281002
_cell_length_a 11.41371
_cell_length_b 11.15433
_cell_length_c 12.48936
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1590.04999
_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 0.15753 0.10701 0.12072 1.00000
Li2 Li 0.34247 0.10701 0.62072 1.00000
Li3 Li 0.61191 0.11150 0.13876 1.00000
Li4 Li 0.88809 0.11150 0.63876 1.00000
Li5 Li 0.11473 0.14830 0.86839 1.00000
Li6 Li 0.38527 0.14830 0.36839 1.00000
Li7 Li 0.61473 0.35170 0.86839 1.00000
Li8 Li 0.88527 0.35170 0.36839 1.00000
Li9 Li 0.38809 0.38850 0.63876 1.00000
Li10 Li 0.11191 0.38850 0.13876 1.00000
Li11 Li 0.65753 0.39299 0.12072 1.00000
Li12 Li 0.84247 0.39299 0.62072 1.00000
Li13 Li 0.15753 0.60701 0.37928 1.00000
Li14 Li 0.34247 0.60701 0.87928 1.00000
Li15 Li 0.88809 0.61150 0.86124 1.00000
Li16 Li 0.61191 0.61150 0.36124 1.00000
Li17 Li 0.38527 0.64830 0.13161 1.00000
Li18 Li 0.11473 0.64830 0.63161 1.00000
Li19 Li 0.61473 0.85170 0.63161 1.00000
Li20 Li 0.88527 0.85170 0.13161 1.00000
Li21 Li 0.38809 0.88850 0.86124 1.00000
Li22 Li 0.11191 0.88850 0.36124 1.00000
Li23 Li 0.84247 0.89299 0.87928 1.00000
Li24 Li 0.65753 0.89299 0.37928 1.00000
Nb1 Nb 0.88663 0.13029 0.12806 1.00000
Nb2 Nb 0.61337 0.13029 0.62806 1.00000
Nb3 Nb 0.38663 0.36971 0.12806 1.00000
Nb4 Nb 0.11337 0.36971 0.62806 1.00000
Nb5 Nb 0.61337 0.63029 0.87194 1.00000
Nb6 Nb 0.88663 0.63029 0.37194 1.00000
Nb7 Nb 0.11337 0.86971 0.87194 1.00000
Nb8 Nb 0.38663 0.86971 0.37194 1.00000
S1 S 0.50272 0.99248 0.27113 1.00000
S2 S 0.99728 0.99248 0.77113 1.00000
S3 S 0.26463 0.99230 0.46748 1.00000
S4 S 0.23537 0.99230 0.96748 1.00000
S5 S 0.01106 0.24245 0.02326 1.00000
S6 S 0.48894 0.24245 0.52326 1.00000
S7 S 0.73558 0.24490 0.73258 1.00000
S8 S 0.76442 0.24490 0.23258 1.00000
S9 S 0.26442 0.25510 0.23258 1.00000
S10 S 0.23558 0.25510 0.73258 1.00000
S11 S 0.98894 0.25755 0.52326 1.00000
S12 S 0.51106 0.25755 0.02326 1.00000
S13 S 0.76463 0.50770 0.46748 1.00000
S14 S 0.73537 0.50770 0.96748 1.00000
S15 S 0.49728 0.50752 0.77113 1.00000
S16 S 0.00272 0.50752 0.27113 1.00000
S17 S 0.50272 0.49248 0.22887 1.00000
S18 S 0.99728 0.49248 0.72887 1.00000
S19 S 0.26463 0.49230 0.03252 1.00000
S20 S 0.23537 0.49230 0.53252 1.00000
S21 S 0.48894 0.74245 0.97674 1.00000
S22 S 0.01106 0.74245 0.47674 1.00000
S23 S 0.76442 0.74490 0.26742 1.00000
S24 S 0.73558 0.74490 0.76742 1.00000
S25 S 0.23558 0.75510 0.76742 1.00000
S26 S 0.26442 0.75510 0.26742 1.00000
S27 S 0.98894 0.75755 0.97674 1.00000
S28 S 0.51106 0.75755 0.47674 1.00000
S29 S 0.76463 0.00770 0.03252 1.00000
S30 S 0.73537 0.00770 0.53252 1.00000
S31 S 0.49728 0.00752 0.72887 1.00000
S32 S 0.00272 0.00752 0.22887 1.00000
