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ScWN3

Alexandria ALEX

Alex-ID: agm005239757 · Space group: P-1 (#2)

Basic Information

Formula
ScWN3
Alex-ID
agm005239757
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
320.97
ų
Cell a
5.7070
Å
Cell b
6.7487
Å
Cell c
8.7111
Å
α angle
89.94
°
β angle
105.74
°
γ angle
96.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScWN3
Sc
4.00 · 20.0%
W
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1396
eV/atom
Formation energy
-1.0395
eV/atom
Corrected total energy
-193.3586
eV
Raw total energy
-193.3586
eV

Electronic Structure

Indirect band gap
1.2251
eV
Direct band gap
1.3824
eV
DOS at Fermi level
-0.0030
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4727_spg2

Decomposition

ScWN3

Computed at

2023-05-08 06:15:49.719726

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: agm005239757).

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 agm005239757
data_agm005239757
_cell_length_a     5.70698
_cell_length_b     6.74875
_cell_length_c     8.71108
_cell_angle_alpha  89.93873
_cell_angle_beta   105.73716
_cell_angle_gamma  96.09992
_cell_volume       320.96784
_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
  Sc1 Sc 0.24073 0.44438 0.39733 1.00000
  Sc2 Sc 0.75927 0.55562 0.60267 1.00000
  Sc3 Sc 0.81900 0.71602 0.25327 1.00000
  Sc4 Sc 0.18100 0.28398 0.74673 1.00000
  W1 W 0.00803 0.12792 0.13753 1.00000
  W2 W 0.99197 0.87208 0.86247 1.00000
  W3 W 0.68912 0.26440 0.32562 1.00000
  W4 W 0.31088 0.73560 0.67438 1.00000
  N1 N 0.31794 0.17728 0.27729 1.00000
  N2 N 0.68206 0.82272 0.72271 1.00000
  N3 N 0.00003 0.82867 0.07626 1.00000
  N4 N 0.99997 0.17133 0.92374 1.00000
  N5 N 0.74052 0.01308 0.23485 1.00000
  N6 N 0.25948 0.98692 0.76515 1.00000
  N7 N 0.10532 0.72012 0.46943 1.00000
  N8 N 0.89468 0.27988 0.53057 1.00000
  N9 N 0.90033 0.39239 0.20349 1.00000
  N10 N 0.09967 0.60761 0.79651 1.00000
  N11 N 0.57750 0.53799 0.35458 1.00000
  N12 N 0.42250 0.46201 0.64542 1.00000
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