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SrTh(WN3)2

Alexandria ALEX

Alex-ID: agm017391000 · Space group: C2/c (#15)

Basic Information

Formula
SrTh(WN3)2
Alex-ID
agm017391000
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
336.29
ų
Cell a
7.4558
Å
Cell b
7.4558
Å
Cell c
6.3957
Å
α angle
76.55
°
β angle
76.55
°
γ angle
86.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTh(WN3)2
Sr
2.00 · 10.0%
Th
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
-1.1951
eV/atom
Corrected total energy
-189.3679
eV
Raw total energy
-189.3679
eV

Electronic Structure

Indirect band gap
2.3423
eV
Direct band gap
2.4912
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

SrTh(WN3)2

Computed at

2024-09-14 04:54:13.859320

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: agm017391000).

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 agm017391000
data_agm017391000
_cell_length_a     7.45584
_cell_length_b     7.45584
_cell_length_c     6.39572
_cell_angle_alpha  76.55160
_cell_angle_beta   76.55160
_cell_angle_gamma  86.46913
_cell_volume       336.29419
_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 0.30959 0.69041 0.25000 1.00000
  Sr2 Sr 0.69041 0.30959 0.75000 1.00000
  Th1 Th 0.90250 0.09750 0.25000 1.00000
  Th2 Th 0.09750 0.90250 0.75000 1.00000
  W1 W 0.79350 0.62254 0.24037 1.00000
  W2 W 0.37746 0.20650 0.25963 1.00000
  W3 W 0.20650 0.37746 0.75963 1.00000
  W4 W 0.62254 0.79350 0.74037 1.00000
  N1 N 0.98364 0.79530 0.13994 1.00000
  N2 N 0.20470 0.01636 0.36006 1.00000
  N3 N 0.01636 0.20470 0.86006 1.00000
  N4 N 0.79530 0.98364 0.63994 1.00000
  N5 N 0.88424 0.39276 0.32665 1.00000
  N6 N 0.60724 0.11576 0.17335 1.00000
  N7 N 0.11576 0.60724 0.67335 1.00000
  N8 N 0.39276 0.88424 0.82665 1.00000
  N9 N 0.66851 0.63403 0.00343 1.00000
  N10 N 0.36597 0.33149 0.49657 1.00000
  N11 N 0.33149 0.36597 0.99657 1.00000
  N12 N 0.63403 0.66851 0.50343 1.00000
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