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C2S3

Alexandria ALEX

Alex-ID: agm005229023 · Space group: P2_1/c (#14)

Basic Information

Formula
C2S3
Alex-ID
agm005229023
Elements
2
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
490.14
ų
Cell a
6.9618
Å
Cell b
6.4984
Å
Cell c
11.1265
Å
α angle
76.84
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
C2S3
C
8.00 · 40.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2679
eV/atom
Formation energy
-0.0896
eV/atom
Corrected total energy
-125.1126
eV
Raw total energy
-117.1510
eV

Electronic Structure

Indirect band gap
1.9108
eV
Direct band gap
1.9113
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_3298_spg14

Decomposition

CS14 C

Computed at

2023-05-08 02:01:18.619827

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: agm005229023).

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 agm005229023
data_agm005229023
_cell_length_a     6.96177
_cell_length_b     6.49835
_cell_length_c     11.12650
_cell_angle_alpha  76.83605
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       490.13579
_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 0.00069 0.06226 0.54227 1.00000
  C2 C 0.99931 0.93774 0.45773 1.00000
  C3 C 0.50069 0.93774 0.95773 1.00000
  C4 C 0.49931 0.06226 0.04227 1.00000
  C5 C 0.22382 0.20641 0.88935 1.00000
  C6 C 0.77618 0.79359 0.11065 1.00000
  C7 C 0.72382 0.79359 0.61065 1.00000
  C8 C 0.27618 0.20641 0.38935 1.00000
  S1 S 0.83008 0.00507 0.65852 1.00000
  S2 S 0.16992 0.99493 0.34148 1.00000
  S3 S 0.33008 0.99493 0.84148 1.00000
  S4 S 0.66992 0.00507 0.15852 1.00000
  S5 S 0.04311 0.34391 0.81544 1.00000
  S6 S 0.95689 0.65609 0.18456 1.00000
  S7 S 0.54311 0.65609 0.68456 1.00000
  S8 S 0.45689 0.34391 0.31544 1.00000
  S9 S 0.67274 0.73991 0.97786 1.00000
  S10 S 0.32726 0.26009 0.02214 1.00000
  S11 S 0.17274 0.26009 0.52214 1.00000
  S12 S 0.82726 0.73991 0.47786 1.00000
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