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SiWN

Alexandria ALEX

Alex-ID: agm002107343 · Space group: Cm (#8)

Basic Information

Formula
SiWN
Alex-ID
agm002107343
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
155.87
ų
Cell a
6.9088
Å
Cell b
3.0039
Å
Cell c
9.6973
Å
α angle
90.00
°
β angle
129.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiWN
Si
4.00 · 33.3%
W
4.00 · 33.3%
N
4.00 · 33.3%

Energy & Stability

Energy above hull
0.4916
eV/atom
Formation energy
-0.3194
eV/atom
Corrected total energy
-109.1478
eV
Raw total energy
-109.1478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0386
eV
DOS at Fermi level
3.2849
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6342_spg8

Decomposition

Si4W3 W Si3N4

Computed at

2021-11-12 10:24:13.457239

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: agm002107343).

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 agm002107343
data_agm002107343
_cell_length_a     6.90879
_cell_length_b     3.00393
_cell_length_c     9.69728
_cell_angle_alpha  90.00000
_cell_angle_beta   129.24100
_cell_angle_gamma  90.00000
_cell_volume       155.86862
_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
  Si1 Si 0.91153 0.00000 0.37607 1.00000
  Si2 Si 0.91153 0.50000 0.87607 1.00000
  Si3 Si 0.40706 0.00000 0.60042 1.00000
  Si4 Si 0.40706 0.50000 0.10042 1.00000
  W1 W 0.19721 0.00000 0.18011 1.00000
  W2 W 0.19721 0.50000 0.68011 1.00000
  W3 W 0.65275 0.00000 0.92325 1.00000
  W4 W 0.65275 0.50000 0.42325 1.00000
  N1 N 0.46168 0.00000 0.45086 1.00000
  N2 N 0.46168 0.50000 0.95086 1.00000
  N3 N 0.93387 0.00000 0.20649 1.00000
  N4 N 0.93387 0.50000 0.70649 1.00000
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