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Zr4S3N2

Alexandria ALEX

Alex-ID: agm005502476 · Space group: C2/m (#12)

Basic Information

Formula
Zr4S3N2
Alex-ID
agm005502476
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
155.48
ų
Cell a
6.3151
Å
Cell b
6.3151
Å
Cell c
9.4959
Å
α angle
52.26
°
β angle
52.26
°
γ angle
32.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4S3N2
Zr
4.00 · 44.4%
S
3.00 · 33.3%
N
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1652
eV/atom
Formation energy
-1.7853
eV/atom
Corrected total energy
-78.5479
eV
Raw total energy
-76.5576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2429
eV
DOS at Fermi level
2.8018
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_164_spg12

Decomposition

Zr2S3 ZrN

Computed at

2023-03-19 14:11:21.239930

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: agm005502476).

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 agm005502476
data_agm005502476
_cell_length_a     6.31507
_cell_length_b     6.31507
_cell_length_c     9.49593
_cell_angle_alpha  52.26199
_cell_angle_beta   52.26199
_cell_angle_gamma  32.18171
_cell_volume       155.47998
_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 0.22932 0.22932 0.65447 1.00000
  Zr2 Zr 0.77068 0.77068 0.34553 1.00000
  Zr3 Zr 0.60386 0.60386 0.09892 1.00000
  Zr4 Zr 0.39614 0.39614 0.90108 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.84717 0.84717 0.74078 1.00000
  S3 S 0.15283 0.15283 0.25922 1.00000
  N1 N 0.36382 0.36382 0.36519 1.00000
  N2 N 0.63618 0.63618 0.63481 1.00000
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