V11S16

Alexandria ALEX

Alex-ID: agm005223609 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

V11S16

Alex-ID

agm005223609

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

518.50

Å³

Cell a

6.6083

Cell b

8.9449

Cell c

9.5007

α angle

100.26

β angle

106.01

γ angle

98.99

Composition

Element Composition (atomic fraction)

Composition Info

Formula

V11S16

11.00 · 40.7%

16.00 · 59.3%

Energy & Stability

Energy above hull

0.2975

eV/atom

Formation energy

-1.1118

eV/atom

Corrected total energy

-196.3628

Raw total energy

-185.7475

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0328

DOS at Fermi level

16.3464

Total magnetisation

0.9919

μB

Additional Information

Prototype ID

A11B16_7_spg1

Decomposition

V3S4 V2S3

Computed at

2023-05-11 06:53:18.216811

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: agm005223609).

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 agm005223609
data_agm005223609
_cell_length_a     6.60828
_cell_length_b     8.94489
_cell_length_c     9.50068
_cell_angle_alpha  100.25902
_cell_angle_beta   106.00818
_cell_angle_gamma  98.99367
_cell_volume       518.50020
_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
  V1 V 0.18375 0.54869 0.27680 1.00000
  V2 V 0.52413 0.59688 0.15748 1.00000
  V3 V 0.52056 0.02131 0.49697 1.00000
  V4 V 0.46693 0.94397 0.16362 1.00000
  V5 V 0.15615 0.08866 0.58978 1.00000
  V6 V 0.82105 0.38676 0.81816 1.00000
  V7 V 0.72184 0.37034 0.52827 1.00000
  V8 V 0.66556 0.67157 0.47631 1.00000
  V9 V 0.80726 0.89127 0.34210 1.00000
  V10 V 0.53426 0.16288 0.83527 1.00000
  V11 V 0.19198 0.31100 0.91655 1.00000
  S1 S 0.34135 0.10323 0.99900 1.00000
  S2 S 0.15700 0.88170 0.96462 1.00000
  S3 S 0.13036 0.54695 0.02664 1.00000
  S4 S 0.89505 0.63969 0.33489 1.00000
  S5 S 0.46232 0.42321 0.32423 1.00000
  S6 S 0.39966 0.78269 0.32136 1.00000
  S7 S 0.70530 0.13923 0.34552 1.00000
  S8 S 0.14038 0.03927 0.34848 1.00000
  S9 S 0.84450 0.93880 0.60163 1.00000
  S10 S 0.36797 0.92095 0.67736 1.00000
  S11 S 0.48024 0.25912 0.62045 1.00000
  S12 S 0.78018 0.60250 0.69965 1.00000
  S13 S 0.06088 0.33101 0.66830 1.00000
  S14 S 0.57830 0.42126 0.96844 1.00000
  S15 S 0.88733 0.17019 0.92620 1.00000
  S16 S 0.67573 0.80687 0.07190 1.00000

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