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Rb2LiNbS4

Alexandria ALEX

Alex-ID: agm017476863 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Rb2LiNbS4
Alex-ID
agm017476863
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
497.77
ų
Cell a
13.8726
Å
Cell b
12.4073
Å
Cell c
7.5166
Å
α angle
84.46
°
β angle
62.90
°
γ angle
32.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2LiNbS4
Rb
4.00 · 25.0%
Li
2.00 · 12.5%
Nb
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5678
eV/atom
Corrected total energy
-85.9420
eV
Raw total energy
-80.6343
eV

Electronic Structure

Indirect band gap
2.3644
eV
Direct band gap
2.3644
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_114_spg70

Decomposition

Rb2LiNbS4

Computed at

2024-09-26 11:41:34.786785

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: agm017476863).

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 agm017476863
data_agm017476863
_cell_length_a     13.87260
_cell_length_b     12.40732
_cell_length_c     7.51664
_cell_angle_alpha  84.46449
_cell_angle_beta   62.89903
_cell_angle_gamma  32.63647
_cell_volume       497.76665
_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
  Rb1 Rb 0.32201 0.32201 0.67799 1.00000
  Rb2 Rb 0.57201 0.57201 0.92799 1.00000
  Rb3 Rb 0.92799 0.92799 0.57201 1.00000
  Rb4 Rb 0.67799 0.67799 0.32201 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.25000 0.25000 0.25000 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.75000 0.75000 0.75000 1.00000
  S1 S 0.01869 0.37415 0.67322 1.00000
  S2 S 0.23131 0.87585 0.57678 1.00000
  S3 S 0.37415 0.01869 0.93395 1.00000
  S4 S 0.57678 0.31605 0.23131 1.00000
  S5 S 0.87585 0.23131 0.31605 1.00000
  S6 S 0.31605 0.57678 0.87585 1.00000
  S7 S 0.67322 0.93395 0.01869 1.00000
  S8 S 0.93395 0.67322 0.37415 1.00000
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