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Sr4S7

Alexandria ALEX

Alex-ID: agm012996963 · Space group: Pm (#6)

Basic Information

Formula
Sr4S7
Alex-ID
agm012996963
Elements
2
Sites
11
Space group
Pm (#6)
Crystal system
monoclinic
Volume
314.73
ų
Cell a
4.2992
Å
Cell b
8.1355
Å
Cell c
9.9804
Å
α angle
64.37
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4S7
Sr
4.00 · 36.4%
S
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1728
eV/atom
Formation energy
-1.7857
eV/atom
Corrected total energy
-55.2933
eV
Raw total energy
-50.6491
eV

Electronic Structure

Indirect band gap
1.3128
eV
Direct band gap
1.3222
eV
DOS at Fermi level
-0.0005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B7_9_spg187

Decomposition

SrS20 SrS

Computed at

2024-07-13 22:47:43.011766

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: agm012996963).

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 agm012996963
data_agm012996963
_cell_length_a     4.29924
_cell_length_b     8.13549
_cell_length_c     9.98043
_cell_angle_alpha  64.37051
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       314.73369
_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 0.50000 0.31165 0.85583 1.00000
  Sr2 Sr 0.50000 0.87199 0.24708 1.00000
  Sr3 Sr 0.50000 0.83821 0.87500 1.00000
  Sr4 Sr 0.00000 0.26343 0.41627 1.00000
  S1 S 0.00000 0.00248 0.00926 1.00000
  S2 S 0.00000 0.86013 0.45353 1.00000
  S3 S 0.50000 0.18260 0.62890 1.00000
  S4 S 0.00000 0.59776 0.62327 1.00000
  S5 S 0.00000 0.59160 0.83578 1.00000
  S6 S 0.50000 0.28281 0.18494 1.00000
  S7 S 0.50000 0.53067 0.20348 1.00000
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