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HEAS Data Platform · Materials Science Database

H2CS3

Alexandria ALEX

Alex-ID: agm005277048 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
H2CS3
Alex-ID
agm005277048
Elements
3
Sites
96
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
2,006.86
ų
Cell a
22.7846
Å
Cell b
6.4751
Å
Cell c
13.6405
Å
α angle
85.73
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2CS3
H
32.00 · 33.3%
C
16.00 · 16.7%
S
48.00 · 50.0%

Energy & Stability

Energy above hull
0.1692
eV/atom
Formation energy
-0.2852
eV/atom
Corrected total energy
-476.7550
eV
Raw total energy
-444.9089
eV

Electronic Structure

Indirect band gap
2.0414
eV
Direct band gap
2.0498
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_6316_spg14

Decomposition

CS14 H4C C

Computed at

2024-10-19 09:18:01

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: agm005277048).

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 agm005277048
data_agm005277048
_cell_length_a     22.78461
_cell_length_b     6.47514
_cell_length_c     13.64053
_cell_angle_alpha  85.73286
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2006.85780
_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
  H1 H 0.72338 0.27418 0.58689 1.00000
  H2 H 0.22338 0.72582 0.91311 1.00000
  H3 H 0.27662 0.72582 0.41311 1.00000
  H4 H 0.77662 0.27418 0.08689 1.00000
  H5 H 0.73172 0.52778 0.67426 1.00000
  H6 H 0.23172 0.47222 0.82574 1.00000
  H7 H 0.26828 0.47222 0.32574 1.00000
  H8 H 0.76828 0.52778 0.17426 1.00000
  H9 H 0.40304 0.77752 0.71989 1.00000
  H10 H 0.90304 0.22248 0.78011 1.00000
  H11 H 0.59696 0.22248 0.28011 1.00000
  H12 H 0.09696 0.77752 0.21989 1.00000
  H13 H 0.56257 0.92217 0.61123 1.00000
  H14 H 0.06257 0.07783 0.88877 1.00000
  H15 H 0.43743 0.07783 0.38877 1.00000
  H16 H 0.93743 0.92217 0.11123 1.00000
  H17 H 0.62323 0.21292 0.07145 1.00000
  H18 H 0.12323 0.78708 0.42855 1.00000
  H19 H 0.37677 0.78708 0.92855 1.00000
  H20 H 0.87677 0.21292 0.57145 1.00000
  H21 H 0.52575 0.41100 0.83927 1.00000
  H22 H 0.02575 0.58900 0.66073 1.00000
  H23 H 0.47425 0.58900 0.16073 1.00000
  H24 H 0.97425 0.41100 0.33927 1.00000
  H25 H 0.85478 0.86171 0.77406 1.00000
  H26 H 0.35478 0.13829 0.72594 1.00000
  H27 H 0.14522 0.13829 0.22594 1.00000
  H28 H 0.64522 0.86171 0.27406 1.00000
  H29 H 0.68916 0.91488 0.87762 1.00000
  H30 H 0.18916 0.08512 0.62238 1.00000
  H31 H 0.31084 0.08512 0.12238 1.00000
  H32 H 0.81084 0.91488 0.37762 1.00000
  C1 C 0.65020 0.53608 0.56437 1.00000
  C2 C 0.15020 0.46392 0.93563 1.00000
  C3 C 0.34980 0.46392 0.43563 1.00000
  C4 C 0.84980 0.53608 0.06437 1.00000
  C5 C 0.48172 0.00806 0.71164 1.00000
  C6 C 0.98172 0.99194 0.78836 1.00000
  C7 C 0.51828 0.99194 0.28836 1.00000
  C8 C 0.01828 0.00806 0.21164 1.00000
  C9 C 0.60491 0.47300 0.94809 1.00000
  C10 C 0.10491 0.52700 0.55191 1.00000
  C11 C 0.39509 0.52700 0.05191 1.00000
  C12 C 0.89509 0.47300 0.44809 1.00000
  C13 C 0.77001 0.06390 0.78565 1.00000
  C14 C 0.27001 0.93610 0.71435 1.00000
  C15 C 0.22999 0.93610 0.21435 1.00000
  C16 C 0.72999 0.06390 0.28565 1.00000
  S1 S 0.58937 0.63546 0.51397 1.00000
  S2 S 0.08937 0.36454 0.98603 1.00000
  S3 S 0.41063 0.36454 0.48603 1.00000
  S4 S 0.91063 0.63546 0.01397 1.00000
  S5 S 0.67330 0.29500 0.53132 1.00000
  S6 S 0.17330 0.70500 0.96868 1.00000
  S7 S 0.32670 0.70500 0.46868 1.00000
  S8 S 0.82670 0.29500 0.03132 1.00000
  S9 S 0.68963 0.67276 0.64675 1.00000
  S10 S 0.18963 0.32724 0.85325 1.00000
  S11 S 0.31037 0.32724 0.35325 1.00000
  S12 S 0.81037 0.67276 0.14675 1.00000
  S13 S 0.44819 0.14933 0.79207 1.00000
  S14 S 0.94819 0.85067 0.70793 1.00000
  S15 S 0.55181 0.85067 0.20793 1.00000
  S16 S 0.05181 0.14933 0.29207 1.00000
  S17 S 0.45396 0.78410 0.66636 1.00000
  S18 S 0.95396 0.21590 0.83364 1.00000
  S19 S 0.54604 0.21590 0.33364 1.00000
  S20 S 0.04604 0.78410 0.16636 1.00000
  S21 S 0.54967 0.08711 0.66646 1.00000
  S22 S 0.04967 0.91289 0.83354 1.00000
  S23 S 0.45033 0.91289 0.33354 1.00000
  S24 S 0.95033 0.08711 0.16646 1.00000
  S25 S 0.66057 0.60760 0.98827 1.00000
  S26 S 0.16057 0.39240 0.51173 1.00000
  S27 S 0.33943 0.39240 0.01173 1.00000
  S28 S 0.83943 0.60760 0.48827 1.00000
  S29 S 0.58196 0.23135 0.99921 1.00000
  S30 S 0.08196 0.76865 0.50079 1.00000
  S31 S 0.41804 0.76865 0.00079 1.00000
  S32 S 0.91804 0.23135 0.49921 1.00000
  S33 S 0.56435 0.57165 0.84766 1.00000
  S34 S 0.06435 0.42835 0.65234 1.00000
  S35 S 0.43565 0.42835 0.15234 1.00000
  S36 S 0.93565 0.57165 0.34766 1.00000
  S37 S 0.80094 0.25006 0.71099 1.00000
  S38 S 0.30094 0.74994 0.78901 1.00000
  S39 S 0.19906 0.74994 0.28901 1.00000
  S40 S 0.69906 0.25006 0.21099 1.00000
  S41 S 0.80313 0.83369 0.82686 1.00000
  S42 S 0.30313 0.16631 0.67314 1.00000
  S43 S 0.19687 0.16631 0.17314 1.00000
  S44 S 0.69687 0.83369 0.32686 1.00000
  S45 S 0.69973 0.10476 0.82792 1.00000
  S46 S 0.19973 0.89524 0.67208 1.00000
  S47 S 0.30027 0.89524 0.17208 1.00000
  S48 S 0.80027 0.10476 0.32792 1.00000
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