V12PbS16

Alexandria ALEX

Alex-ID: agm018359727 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

V12PbS16

Alex-ID

agm018359727

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

465.62

Å³

Cell a

6.4871

Cell b

9.1093

Cell c

9.6591

α angle

118.11

β angle

109.59

γ angle

90.02

Composition

Element Composition (atomic fraction)

Composition Info

Formula

V12PbS16

12.00 · 41.4%

1.00 · 3.4%

16.00 · 55.2%

Energy & Stability

Energy above hull

0.0210

eV/atom

Formation energy

-1.3251

eV/atom

Corrected total energy

-217.5993

Raw total energy

-206.9839

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0701

DOS at Fermi level

14.1463

Total magnetisation

-0.0002

μB

Additional Information

Prototype ID

AB12C16_3_spg2

Decomposition

V3S4 Pb

Computed at

2025-01-16 06:28:55

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: agm018359727).

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 agm018359727
data_agm018359727
_cell_length_a     6.48715
_cell_length_b     9.10927
_cell_length_c     9.65912
_cell_angle_alpha  118.11223
_cell_angle_beta   109.59175
_cell_angle_gamma  90.01672
_cell_volume       465.61813
_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 0.18415 0.62640 0.11679 1.00000
  V2 V 0.68049 0.62566 0.11486 1.00000
  V3 V 0.38551 0.88529 0.50943 1.00000
  V4 V 0.87310 0.88338 0.51105 1.00000
  V5 V 0.30398 0.48928 0.37208 1.00000
  V6 V 0.81846 0.49024 0.37585 1.00000
  V7 V 0.31951 0.37434 0.88514 1.00000
  V8 V 0.81585 0.37360 0.88321 1.00000
  V9 V 0.12690 0.11662 0.48895 1.00000
  V10 V 0.61449 0.11471 0.49057 1.00000
  V11 V 0.18154 0.50976 0.62415 1.00000
  V12 V 0.69602 0.51072 0.62792 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
  S1 S 0.77394 0.95144 0.29384 1.00000
  S2 S 0.27065 0.94600 0.28949 1.00000
  S3 S 0.95268 0.71025 0.65628 1.00000
  S4 S 0.45724 0.70598 0.65777 1.00000
  S5 S 0.65365 0.34162 0.05028 1.00000
  S6 S 0.15010 0.34523 0.05250 1.00000
  S7 S 0.72935 0.05400 0.71051 1.00000
  S8 S 0.22606 0.04856 0.70616 1.00000
  S9 S 0.54276 0.29402 0.34223 1.00000
  S10 S 0.04732 0.28975 0.34372 1.00000
  S11 S 0.84990 0.65477 0.94750 1.00000
  S12 S 0.34635 0.65838 0.94972 1.00000
  S13 S 0.95944 0.33086 0.66560 1.00000
  S14 S 0.45808 0.33553 0.66727 1.00000
  S15 S 0.54192 0.66447 0.33273 1.00000
  S16 S 0.04056 0.66914 0.33440 1.00000

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