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Cs2LiNbS4

Alexandria ALEX

Alex-ID: agm003219987 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Cs2LiNbS4
Alex-ID
agm003219987
Elements
4
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
521.33
ų
Cell a
7.0240
Å
Cell b
7.4801
Å
Cell c
10.0209
Å
α angle
97.39
°
β angle
93.09
°
γ angle
90.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2LiNbS4
Cs
4.00 · 25.0%
Li
2.00 · 12.5%
Nb
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-1.5932
eV/atom
Corrected total energy
-85.9041
eV
Raw total energy
-80.5965
eV

Electronic Structure

Indirect band gap
2.5099
eV
Direct band gap
2.5924
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D4_132_spg2

Decomposition

Cs2LiNbS4

Computed at

2021-12-06 11:06:44.444300

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: agm003219987).

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 agm003219987
data_agm003219987
_cell_length_a     7.02403
_cell_length_b     7.48008
_cell_length_c     10.02087
_cell_angle_alpha  97.39135
_cell_angle_beta   93.09198
_cell_angle_gamma  90.25505
_cell_volume       521.32990
_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
  Cs1 Cs 0.29663 0.75933 0.01240 1.00000
  Cs2 Cs 0.14127 0.20061 0.65437 1.00000
  Cs3 Cs 0.85873 0.79939 0.34563 1.00000
  Cs4 Cs 0.70337 0.24067 0.98760 1.00000
  Li1 Li 0.39960 0.66728 0.57645 1.00000
  Li2 Li 0.60040 0.33272 0.42355 1.00000
  Nb1 Nb 0.78187 0.70153 0.75027 1.00000
  Nb2 Nb 0.21813 0.29847 0.24973 1.00000
  S1 S 0.38871 0.07222 0.32979 1.00000
  S2 S 0.38564 0.56160 0.32945 1.00000
  S3 S 0.79611 0.74033 0.98030 1.00000
  S4 S 0.91641 0.29911 0.32703 1.00000
  S5 S 0.08359 0.70089 0.67297 1.00000
  S6 S 0.61436 0.43840 0.67055 1.00000
  S7 S 0.61129 0.92778 0.67021 1.00000
  S8 S 0.20389 0.25967 0.01970 1.00000
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