W(S2N)2

Alexandria ALEX

Alex-ID: agm005256927 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula

W(S2N)2

Alex-ID

agm005256927

Elements

Sites

Space group

Pnma (#62)

Crystal system

orthorhombic

Volume

811.81

Å³

Cell a

7.2654

Cell b

11.5142

Cell c

9.7042

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

W(S2N)2

4.00 · 14.3%

16.00 · 57.1%

8.00 · 28.6%

Energy & Stability

Energy above hull

0.6289

eV/atom

Formation energy

-0.1294

eV/atom

Corrected total energy

-185.0956

Raw total energy

-174.4803

Electronic Structure

Indirect band gap

0.3906

Direct band gap

0.4355

DOS at Fermi level

1.8211

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4_2461_spg62

Decomposition

SN WS2

Computed at

2023-05-12 08:48:12.605052

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: agm005256927).

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 agm005256927
data_agm005256927
_cell_length_a     7.26539
_cell_length_b     11.51416
_cell_length_c     9.70423
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       811.80570
_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
  W1 W 0.25000 0.94361 0.42083 1.00000
  W2 W 0.25000 0.44361 0.07917 1.00000
  W3 W 0.75000 0.05639 0.57917 1.00000
  W4 W 0.75000 0.55639 0.92083 1.00000
  S1 S 0.46948 0.81214 0.43988 1.00000
  S2 S 0.03052 0.31214 0.06012 1.00000
  S3 S 0.96948 0.18786 0.56012 1.00000
  S4 S 0.53052 0.68786 0.93988 1.00000
  S5 S 0.53052 0.18786 0.56012 1.00000
  S6 S 0.96948 0.68786 0.93988 1.00000
  S7 S 0.03052 0.81214 0.43988 1.00000
  S8 S 0.46948 0.31214 0.06012 1.00000
  S9 S 0.25000 0.08230 0.59987 1.00000
  S10 S 0.25000 0.58230 0.90013 1.00000
  S11 S 0.75000 0.91770 0.40013 1.00000
  S12 S 0.75000 0.41770 0.09987 1.00000
  S13 S 0.25000 0.52706 0.42040 1.00000
  S14 S 0.25000 0.02706 0.07960 1.00000
  S15 S 0.75000 0.47294 0.57960 1.00000
  S16 S 0.75000 0.97294 0.92040 1.00000
  N1 N 0.25000 0.50927 0.24777 1.00000
  N2 N 0.25000 0.00927 0.25223 1.00000
  N3 N 0.75000 0.49073 0.75223 1.00000
  N4 N 0.75000 0.99073 0.74777 1.00000
  N5 N 0.25000 0.42143 0.50648 1.00000
  N6 N 0.25000 0.92143 0.99352 1.00000
  N7 N 0.75000 0.57857 0.49352 1.00000
  N8 N 0.75000 0.07857 0.00648 1.00000

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