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Sr3W3N5

Alexandria ALEX

Alex-ID: agm005244474 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Sr3W3N5
Alex-ID
agm005244474
Elements
3
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
358.03
ų
Cell a
6.1492
Å
Cell b
7.9704
Å
Cell c
8.4020
Å
α angle
108.39
°
β angle
103.29
°
γ angle
103.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3W3N5
Sr
6.00 · 27.3%
W
6.00 · 27.3%
N
10.00 · 45.5%

Energy & Stability

Energy above hull
0.2624
eV/atom
Formation energy
-0.6753
eV/atom
Corrected total energy
-182.2374
eV
Raw total energy
-182.2374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0476
eV
DOS at Fermi level
8.9750
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_19_spg2

Decomposition

WN Sr3WN4 W

Computed at

2023-05-09 03:09:53.897703

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: agm005244474).

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 agm005244474
data_agm005244474
_cell_length_a     6.14921
_cell_length_b     7.97043
_cell_length_c     8.40204
_cell_angle_alpha  108.38537
_cell_angle_beta   103.28552
_cell_angle_gamma  103.83049
_cell_volume       358.03141
_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
  Sr1 Sr 0.75302 0.44943 0.60062 1.00000
  Sr2 Sr 0.24698 0.55057 0.39938 1.00000
  Sr3 Sr 0.65219 0.85454 0.88463 1.00000
  Sr4 Sr 0.34781 0.14546 0.11537 1.00000
  Sr5 Sr 0.67836 0.68193 0.23255 1.00000
  Sr6 Sr 0.32164 0.31807 0.76745 1.00000
  W1 W 0.90315 0.30730 0.95807 1.00000
  W2 W 0.09685 0.69270 0.04193 1.00000
  W3 W 0.72272 0.02021 0.59373 1.00000
  W4 W 0.27728 0.97979 0.40627 1.00000
  W5 W 0.08835 0.87730 0.67569 1.00000
  W6 W 0.91165 0.12270 0.32431 1.00000
  N1 N 0.99830 0.08250 0.83395 1.00000
  N2 N 0.00170 0.91750 0.16605 1.00000
  N3 N 0.72200 0.74907 0.56415 1.00000
  N4 N 0.27800 0.25093 0.43585 1.00000
  N5 N 0.76354 0.51711 0.93072 1.00000
  N6 N 0.23646 0.48289 0.06928 1.00000
  N7 N 0.39886 0.94296 0.63527 1.00000
  N8 N 0.60114 0.05704 0.36473 1.00000
  N9 N 0.18759 0.77752 0.86914 1.00000
  N10 N 0.81241 0.22248 0.13086 1.00000
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