C2S
Alexandria ALEXAlex-ID: agm005287966 · Space group: P2_1/c (#14)
Basic Information
Formula
C2S
Alex-ID
agm005287966
Elements
2
Sites
48
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
918.68
ų
Cell a
4.7331
Å
Cell b
11.5756
Å
Cell c
16.7960
Å
α angle
90.00
°
β angle
90.00
°
γ angle
93.34
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
C2S
C
32.00 · 66.7%
S
16.00 · 33.3%
Energy & Stability
Energy above hull
0.2791
eV/atom
Formation energy
0.0805
eV/atom
Corrected total energy
-357.3384
eV
Raw total energy
-346.7231
eV
Electronic Structure
Indirect band gap
2.5294
eV
Direct band gap
2.6040
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2_8726_spg14
Decomposition
CS14 C
Computed at
2024-10-04 01:58:47
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: agm005287966).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005287966
data_agm005287966
_cell_length_a 4.73313
_cell_length_b 11.57565
_cell_length_c 16.79603
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 93.33819
_cell_volume 918.67634
_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 0.82021 0.88484 0.95449 1.00000
C2 C 0.17979 0.11516 0.45449 1.00000
C3 C 0.95552 0.39524 0.53697 1.00000
C4 C 0.04448 0.60476 0.03697 1.00000
C5 C 0.95827 0.18548 0.56730 1.00000
C6 C 0.04173 0.81452 0.06730 1.00000
C7 C 0.87288 0.98647 0.99752 1.00000
C8 C 0.12712 0.01353 0.49752 1.00000
C9 C 0.91708 0.78660 0.99435 1.00000
C10 C 0.08292 0.21340 0.49435 1.00000
C11 C 0.37026 0.98055 0.36918 1.00000
C12 C 0.62974 0.01945 0.86918 1.00000
C13 C 0.58286 0.83207 0.81736 1.00000
C14 C 0.41714 0.16793 0.31736 1.00000
C15 C 0.45819 0.68413 0.72733 1.00000
C16 C 0.54181 0.31587 0.22733 1.00000
C17 C 0.68100 0.61389 0.83995 1.00000
C18 C 0.31900 0.38611 0.33995 1.00000
C19 C 0.87223 0.47933 0.92514 1.00000
C20 C 0.12777 0.52067 0.42514 1.00000
C21 C 0.62847 0.51227 0.79690 1.00000
C22 C 0.37153 0.48773 0.29690 1.00000
C23 C 0.91819 0.66665 0.97710 1.00000
C24 C 0.08181 0.33335 0.47710 1.00000
C25 C 0.68168 0.90372 0.88121 1.00000
C26 C 0.31832 0.09628 0.38121 1.00000
C27 C 0.81991 0.59503 0.91317 1.00000
C28 C 0.18009 0.40497 0.41317 1.00000
C29 C 0.58344 0.71209 0.80019 1.00000
C30 C 0.41656 0.28791 0.30019 1.00000
C31 C 0.45652 0.89394 0.75749 1.00000
C32 C 0.54348 0.10606 0.25749 1.00000
S1 S 0.54329 0.95789 0.27889 1.00000
S2 S 0.45671 0.04211 0.77889 1.00000
S3 S 0.83646 0.30658 0.61584 1.00000
S4 S 0.16354 0.69342 0.11584 1.00000
S5 S 0.95591 0.03706 0.58797 1.00000
S6 S 0.04409 0.96294 0.08797 1.00000
S7 S 0.45634 0.53575 0.70659 1.00000
S8 S 0.54366 0.46425 0.20659 1.00000
S9 S 0.75174 0.39153 0.84578 1.00000
S10 S 0.24826 0.60847 0.34578 1.00000
S11 S 0.75021 0.10725 0.94854 1.00000
S12 S 0.24979 0.89275 0.44854 1.00000
S13 S 0.33661 0.80522 0.67875 1.00000
S14 S 0.66339 0.19478 0.17875 1.00000
S15 S 0.95515 0.54337 0.51549 1.00000
S16 S 0.04485 0.45663 0.01549 1.00000
