Navigation

HEAS Data Platform · Materials Science Database

Sr6SN3Cl2

Alexandria ALEX

Alex-ID: agm075868233 · Space group: C2/m (#12)

Basic Information

Formula
Sr6SN3Cl2
Alex-ID
agm075868233
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
280.52
ų
Cell a
6.8280
Å
Cell b
6.8280
Å
Cell c
7.3106
Å
α angle
81.01
°
β angle
98.99
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6SN3Cl2
Sr
6.00 · 50.0%
S
1.00 · 8.3%
N
3.00 · 25.0%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0899
eV/atom
Formation energy
-1.5520
eV/atom
Corrected total energy
-59.2540
eV
Raw total energy
-58.5906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
14.8758
Total magnetisation
1.0852
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

SrN Sr2NCl SrS

Computed at

2025-01-09 19:00:11

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: agm075868233).

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 agm075868233
data_agm075868233
_cell_length_a     6.82797
_cell_length_b     6.82797
_cell_length_c     7.31064
_cell_angle_alpha  81.00724
_cell_angle_beta   98.99276
_cell_angle_gamma  60.04316
_cell_volume       280.51568
_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 0.57613 0.09954 0.70081 1.00000
  Sr2 Sr 0.42387 0.90046 0.29919 1.00000
  Sr3 Sr 0.09954 0.57613 0.29919 1.00000
  Sr4 Sr 0.90046 0.42387 0.70081 1.00000
  Sr5 Sr 0.77355 0.22645 0.29257 1.00000
  Sr6 Sr 0.22645 0.77355 0.70743 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  N1 N 0.83388 0.83388 0.50000 1.00000
  N2 N 0.16612 0.16612 0.50000 1.00000
  N3 N 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.66723 0.66723 0.00000 1.00000
  Cl2 Cl 0.33277 0.33277 0.00000 1.00000
Get direct link