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C3S7O

Alexandria ALEX

Alex-ID: agm005240571 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
C3S7O
Alex-ID
agm005240571
Elements
3
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
564.80
ų
Cell a
4.8993
Å
Cell b
9.3150
Å
Cell c
12.8038
Å
α angle
101.69
°
β angle
99.23
°
γ angle
88.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
C3S7O
C
6.00 · 27.3%
S
14.00 · 63.6%
O
2.00 · 9.1%

Energy & Stability

Energy above hull
0.1590
eV/atom
Formation energy
-0.4614
eV/atom
Corrected total energy
-133.1943
eV
Raw total energy
-122.5013
eV

Electronic Structure

Indirect band gap
2.1342
eV
Direct band gap
2.2879
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_410_spg2

Decomposition

CS14 C CO2

Computed at

2023-05-08 22:13:14.949891

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: agm005240571).

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 agm005240571
data_agm005240571
_cell_length_a     4.89935
_cell_length_b     9.31503
_cell_length_c     12.80384
_cell_angle_alpha  101.68570
_cell_angle_beta   99.23048
_cell_angle_gamma  88.60876
_cell_volume       564.79504
_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
  C1 C 0.33363 0.64660 0.21337 1.00000
  C2 C 0.66637 0.35340 0.78663 1.00000
  C3 C 0.37486 0.71581 0.32004 1.00000
  C4 C 0.62514 0.28419 0.67996 1.00000
  C5 C 0.66030 0.46937 0.31498 1.00000
  C6 C 0.33970 0.53063 0.68502 1.00000
  S1 S 0.21478 0.87768 0.37736 1.00000
  S2 S 0.78522 0.12232 0.62264 1.00000
  S3 S 0.40234 0.04442 0.33005 1.00000
  S4 S 0.59766 0.95558 0.66995 1.00000
  S5 S 0.17261 0.05907 0.18241 1.00000
  S6 S 0.82739 0.94093 0.81759 1.00000
  S7 S 0.30465 0.88154 0.07779 1.00000
  S8 S 0.69535 0.11846 0.92221 1.00000
  S9 S 0.11212 0.70205 0.10642 1.00000
  S10 S 0.88788 0.29795 0.89358 1.00000
  S11 S 0.50103 0.48023 0.18090 1.00000
  S12 S 0.49897 0.51977 0.81910 1.00000
  S13 S 0.59091 0.62959 0.40997 1.00000
  S14 S 0.40909 0.37041 0.59003 1.00000
  O1 O 0.80348 0.36802 0.33796 1.00000
  O2 O 0.19652 0.63198 0.66204 1.00000
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