K(Nb3S4)4

Alexandria ALEX

Alex-ID: agm017299364 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

K(Nb3S4)4

Alex-ID

agm017299364

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

556.33

Å³

Cell a

10.3037

Cell b

10.3037

Cell c

9.7297

α angle

61.81

β angle

118.19

γ angle

141.53

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K(Nb3S4)4

1.00 · 3.4%

12.00 · 41.4%

16.00 · 55.2%

Energy & Stability

Energy above hull

0.0001

eV/atom

Formation energy

-1.5143

eV/atom

Corrected total energy

-231.8921

Raw total energy

-221.2767

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

17.1989

Total magnetisation

0.0001

μB

Additional Information

Prototype ID

AB12C16_3_spg2

Decomposition

K(Nb3S4)4

Computed at

2025-03-07 19:42:35

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: agm017299364).

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 agm017299364
data_agm017299364
_cell_length_a     10.30373
_cell_length_b     10.30373
_cell_length_c     9.72969
_cell_angle_alpha  61.80506
_cell_angle_beta   118.19494
_cell_angle_gamma  141.53318
_cell_volume       556.33292
_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
  K1 K 0.62476 0.37524 0.25026 1.00000
  Nb1 Nb 0.88277 0.11723 0.87830 1.00000
  Nb2 Nb 0.38201 0.61799 0.87675 1.00000
  Nb3 Nb 0.68112 0.31888 0.73461 1.00000
  Nb4 Nb 0.18166 0.81834 0.73595 1.00000
  Nb5 Nb 0.81170 0.18830 0.13737 1.00000
  Nb6 Nb 0.31063 0.68937 0.13706 1.00000
  Nb7 Nb 0.61481 0.87742 0.62486 1.00000
  Nb8 Nb 0.12258 0.38519 0.62486 1.00000
  Nb9 Nb 0.81894 0.68178 0.76240 1.00000
  Nb10 Nb 0.31822 0.18106 0.76240 1.00000
  Nb11 Nb 0.69164 0.81645 0.36273 1.00000
  Nb12 Nb 0.18355 0.30836 0.36273 1.00000
  S1 S 0.45856 0.54144 0.58247 1.00000
  S2 S 0.95797 0.04203 0.58411 1.00000
  S3 S 0.04138 0.45808 0.91669 1.00000
  S4 S 0.54192 0.95862 0.91669 1.00000
  S5 S 0.26912 0.73088 0.59750 1.00000
  S6 S 0.77101 0.22899 0.60009 1.00000
  S7 S 0.15399 0.84601 0.96028 1.00000
  S8 S 0.65444 0.34556 0.95906 1.00000
  S9 S 0.44979 0.55021 0.19190 1.00000
  S10 S 0.95131 0.04869 0.19094 1.00000
  S11 S 0.23138 0.26837 0.90438 1.00000
  S12 S 0.73163 0.76862 0.90438 1.00000
  S13 S 0.34445 0.15309 0.53708 1.00000
  S14 S 0.84691 0.65555 0.53708 1.00000
  S15 S 0.04834 0.45274 0.30864 1.00000
  S16 S 0.54726 0.95166 0.30864 1.00000

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