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Zr3SN3

Alexandria ALEX

Alex-ID: agm003548874 · Space group: R-3 (#148)

Basic Information

Formula
Zr3SN3
Alex-ID
agm003548874
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
220.32
ų
Cell a
6.3094
Å
Cell b
6.3094
Å
Cell c
7.3560
Å
α angle
64.60
°
β angle
64.60
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3SN3
Zr
6.00 · 42.9%
S
2.00 · 14.3%
N
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1437
eV/atom
Formation energy
-1.7725
eV/atom
Corrected total energy
-132.0742
eV
Raw total energy
-130.7473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1830
eV
DOS at Fermi level
3.0763
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_406_spg148

Decomposition

Zr2SN2 ZrN

Computed at

2022-04-03 05:03:51.246635

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: agm003548874).

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 agm003548874
data_agm003548874
_cell_length_a     6.30937
_cell_length_b     6.30937
_cell_length_c     7.35598
_cell_angle_alpha  64.60476
_cell_angle_beta   64.60476
_cell_angle_gamma  60.00000
_cell_volume       220.31842
_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
  Zr1 Zr 0.23851 0.56201 0.29539 1.00000
  Zr2 Zr 0.90409 0.23851 0.29539 1.00000
  Zr3 Zr 0.56201 0.90409 0.29539 1.00000
  Zr4 Zr 0.43799 0.09591 0.70461 1.00000
  Zr5 Zr 0.09591 0.76149 0.70461 1.00000
  Zr6 Zr 0.76149 0.43799 0.70461 1.00000
  S1 S 0.33260 0.33260 0.00220 1.00000
  S2 S 0.66740 0.66740 0.99780 1.00000
  N1 N 0.44091 0.79429 0.63999 1.00000
  N2 N 0.79429 0.12480 0.63999 1.00000
  N3 N 0.12480 0.44091 0.63999 1.00000
  N4 N 0.87520 0.55909 0.36001 1.00000
  N5 N 0.20571 0.87520 0.36001 1.00000
  N6 N 0.55909 0.20571 0.36001 1.00000
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