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SrZr(WN3)2

Alexandria ALEX

Alex-ID: agm017908925 · Space group: C2/c (#15)

Basic Information

Formula
SrZr(WN3)2
Alex-ID
agm017908925
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
302.43
ų
Cell a
7.2432
Å
Cell b
7.2432
Å
Cell c
6.0592
Å
α angle
77.45
°
β angle
77.45
°
γ angle
84.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrZr(WN3)2
Sr
2.00 · 10.0%
Zr
2.00 · 10.0%
W
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1028
eV/atom
Corrected total energy
-189.7730
eV
Raw total energy
-189.7729
eV

Electronic Structure

Indirect band gap
1.7815
eV
Direct band gap
2.1216
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2174_spg5

Decomposition

SrZr(WN3)2

Computed at

2024-09-05 02:28:47.317324

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: agm017908925).

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 agm017908925
data_agm017908925
_cell_length_a     7.24318
_cell_length_b     7.24318
_cell_length_c     6.05917
_cell_angle_alpha  77.45239
_cell_angle_beta   77.45239
_cell_angle_gamma  84.30252
_cell_volume       302.42952
_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 0.31129 0.68871 0.75000 1.00000
  Sr2 Sr 0.68871 0.31129 0.25000 1.00000
  Zr1 Zr 0.91252 0.08748 0.75000 1.00000
  Zr2 Zr 0.08748 0.91252 0.25000 1.00000
  W1 W 0.37858 0.19393 0.78402 1.00000
  W2 W 0.80607 0.62142 0.71598 1.00000
  W3 W 0.62142 0.80607 0.21598 1.00000
  W4 W 0.19393 0.37858 0.28402 1.00000
  N1 N 0.19307 0.01287 0.87363 1.00000
  N2 N 0.98713 0.80693 0.62637 1.00000
  N3 N 0.80693 0.98713 0.12637 1.00000
  N4 N 0.01287 0.19307 0.37363 1.00000
  N5 N 0.61943 0.09532 0.70807 1.00000
  N6 N 0.90468 0.38057 0.79193 1.00000
  N7 N 0.38057 0.90468 0.29193 1.00000
  N8 N 0.09532 0.61943 0.20807 1.00000
  N9 N 0.36679 0.34346 0.01033 1.00000
  N10 N 0.65654 0.63321 0.48967 1.00000
  N11 N 0.63321 0.65654 0.98967 1.00000
  N12 N 0.34346 0.36679 0.51033 1.00000
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