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SnWN3

Alexandria ALEX

Alex-ID: agm002292807 · Space group: Ama2 (#40)

Basic Information

Formula
SnWN3
Alex-ID
agm002292807
Elements
3
Sites
10
Space group
Ama2 (#40)
Crystal system
orthorhombic
Volume
140.86
ų
Cell a
3.7429
Å
Cell b
5.1896
Å
Cell c
7.7034
Å
α angle
109.71
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnWN3
Sn
2.00 · 20.0%
W
2.00 · 20.0%
N
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2123
eV/atom
Formation energy
-0.1477
eV/atom
Corrected total energy
-83.1043
eV
Raw total energy
-83.1043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
3.2666
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_121_spg40

Decomposition

W2N3 N2 SnN

Computed at

2019-01-08 22:25:16

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: agm002292807).

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 agm002292807
data_agm002292807
_cell_length_a     3.74295
_cell_length_b     5.18956
_cell_length_c     7.70343
_cell_angle_alpha  109.71485
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       140.86247
_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
  Sn1 Sn 0.75000 0.05370 0.64118 1.00000
  Sn2 Sn 0.25000 0.41223 0.35880 1.00000
  W1 W 0.25000 0.70800 0.84810 1.00000
  W2 W 0.75000 0.85943 0.15185 1.00000
  N1 N 0.75000 0.18431 0.40471 1.00000
  N2 N 0.75000 0.82750 0.86453 1.00000
  N3 N 0.25000 0.96288 0.13547 1.00000
  N4 N 0.25000 0.33918 0.78554 1.00000
  N5 N 0.25000 0.77966 0.59531 1.00000
  N6 N 0.75000 0.55342 0.21449 1.00000
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