NaH4CS2N3O2
Alexandria ALEXAlex-ID: agm005274653 · Space group: P2_1/c (#14)
Basic Information
Formula
NaH4CS2N3O2
Alex-ID
agm005274653
Elements
6
Sites
52
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
708.14
ų
Cell a
5.9348
Å
Cell b
18.4300
Å
Cell c
7.1780
Å
α angle
90.00
°
β angle
115.58
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NaH4CS2N3O2
Na
4.00 · 7.7%
H
16.00 · 30.8%
C
4.00 · 7.7%
S
8.00 · 15.4%
N
12.00 · 23.1%
O
8.00 · 15.4%
Energy & Stability
Energy above hull
0.1599
eV/atom
Formation energy
-0.8060
eV/atom
Corrected total energy
-304.0358
eV
Raw total energy
-293.1098
eV
Electronic Structure
Indirect band gap
2.6175
eV
Direct band gap
2.6179
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D2E3F4_2_spg14
Decomposition
H8SN2 H9C6N11 SN H8S5N2 Na2SO4
Computed at
2024-10-05 02:03:39
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: agm005274653).
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 agm005274653
data_agm005274653
_cell_length_a 5.93476
_cell_length_b 18.43001
_cell_length_c 7.17805
_cell_angle_alpha 90.00000
_cell_angle_beta 115.58467
_cell_angle_gamma 90.00000
_cell_volume 708.13544
_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
Na1 Na 0.17195 0.50375 0.35363 1.00000
Na2 Na 0.17195 0.99625 0.85363 1.00000
Na3 Na 0.82805 0.49625 0.64637 1.00000
Na4 Na 0.82805 0.00375 0.14637 1.00000
H1 H 0.31222 0.57673 0.74739 1.00000
H2 H 0.31222 0.92327 0.24739 1.00000
H3 H 0.68778 0.42327 0.25261 1.00000
H4 H 0.68778 0.07673 0.75261 1.00000
H5 H 0.08688 0.62539 0.60018 1.00000
H6 H 0.08688 0.87461 0.10018 1.00000
H7 H 0.91312 0.37461 0.39982 1.00000
H8 H 0.91312 0.12539 0.89982 1.00000
H9 H 0.55276 0.62570 0.40509 1.00000
H10 H 0.55276 0.87430 0.90509 1.00000
H11 H 0.44724 0.37430 0.59491 1.00000
H12 H 0.44724 0.12570 0.09491 1.00000
H13 H 0.56278 0.56956 0.24707 1.00000
H14 H 0.56278 0.93044 0.74707 1.00000
H15 H 0.43722 0.43044 0.75293 1.00000
H16 H 0.43722 0.06956 0.25293 1.00000
C1 C 0.77089 0.83794 0.50056 1.00000
C2 C 0.77089 0.66206 0.00056 1.00000
C3 C 0.22911 0.16206 0.49944 1.00000
C4 C 0.22911 0.33794 0.99944 1.00000
S1 S 0.06085 0.79807 0.57622 1.00000
S2 S 0.06085 0.70193 0.07622 1.00000
S3 S 0.93915 0.20193 0.42378 1.00000
S4 S 0.93915 0.29807 0.92378 1.00000
S5 S 0.71903 0.92911 0.49610 1.00000
S6 S 0.71903 0.57089 0.99610 1.00000
S7 S 0.28097 0.07089 0.50390 1.00000
S8 S 0.28097 0.42911 0.00390 1.00000
N1 N 0.69278 0.71939 0.47092 1.00000
N2 N 0.69278 0.78061 0.97092 1.00000
N3 N 0.30722 0.28061 0.52908 1.00000
N4 N 0.30722 0.21939 0.02908 1.00000
N5 N 0.93339 0.71494 0.53557 1.00000
N6 N 0.93339 0.78506 0.03557 1.00000
N7 N 0.06661 0.28506 0.46443 1.00000
N8 N 0.06661 0.21494 0.96443 1.00000
N9 N 0.59477 0.78560 0.44844 1.00000
N10 N 0.59477 0.71440 0.94844 1.00000
N11 N 0.40523 0.21440 0.55156 1.00000
N12 N 0.40523 0.28560 0.05156 1.00000
O1 O 0.14494 0.57424 0.62906 1.00000
O2 O 0.14494 0.92576 0.12906 1.00000
O3 O 0.85506 0.42576 0.37094 1.00000
O4 O 0.85506 0.07424 0.87094 1.00000
O5 O 0.52082 0.57364 0.36584 1.00000
O6 O 0.52082 0.92636 0.86584 1.00000
O7 O 0.47918 0.42636 0.63416 1.00000
O8 O 0.47918 0.07364 0.13416 1.00000
