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SrS13

Alexandria ALEX

Alex-ID: agm027355261 · Space group: P1 (#1)

Basic Information

Formula
SrS13
Alex-ID
agm027355261
Elements
2
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
452.19
ų
Cell a
4.4371
Å
Cell b
10.7095
Å
Cell c
10.0844
Å
α angle
72.44
°
β angle
86.56
°
γ angle
81.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrS13
Sr
1.00 · 7.1%
S
13.00 · 92.9%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-0.8355
eV/atom
Corrected total energy
-67.0433
eV
Raw total energy
-58.4183
eV

Electronic Structure

Indirect band gap
1.1997
eV
Direct band gap
1.3908
eV
DOS at Fermi level
-0.0048
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB13_26_spg1

Decomposition

SrS20 SrS

Computed at

2024-12-09 18:41:00

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: agm027355261).

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 agm027355261
data_agm027355261
_cell_length_a     4.43707
_cell_length_b     10.70952
_cell_length_c     10.08442
_cell_angle_alpha  72.43988
_cell_angle_beta   86.55931
_cell_angle_gamma  81.86040
_cell_volume       452.19195
_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 0.11426 0.53865 0.64940 1.00000
  S1 S 0.81527 0.75558 0.33382 1.00000
  S2 S 0.58330 0.60840 0.81503 1.00000
  S3 S 0.67730 0.37410 0.58768 1.00000
  S4 S 0.62773 0.96353 0.90491 1.00000
  S5 S 0.92358 0.31279 0.16980 1.00000
  S6 S 0.33361 0.13225 0.81574 1.00000
  S7 S 0.63177 0.16984 0.21688 1.00000
  S8 S 0.25968 0.24335 0.31834 1.00000
  S9 S 0.52435 0.64459 0.27593 1.00000
  S10 S 0.55151 0.29641 0.79493 1.00000
  S11 S 0.89541 0.89326 0.76136 1.00000
  S12 S 0.16266 0.77943 0.18246 1.00000
  S13 S 0.64957 0.78783 0.67373 1.00000
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