H7C2SIN4
Alexandria ALEXAlex-ID: agm005278513 · Space group: P2_1/c (#14)
Basic Information
Formula
H7C2SIN4
Alex-ID
agm005278513
Elements
5
Sites
60
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
848.93
ų
Cell a
8.0808
Å
Cell b
11.7967
Å
Cell c
9.6719
Å
α angle
112.96
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
H7C2SIN4
H
28.00 · 46.7%
C
8.00 · 13.3%
S
4.00 · 6.7%
I
4.00 · 6.7%
N
16.00 · 26.7%
Energy & Stability
Energy above hull
0.0311
eV/atom
Formation energy
-0.4535
eV/atom
Corrected total energy
-341.6663
eV
Raw total energy
-339.0124
eV
Electronic Structure
Indirect band gap
2.8190
eV
Direct band gap
2.8255
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB
Additional Information
Prototype ID
ABC2D4E7_11_spg14
Decomposition
H9C6N11 H4IN CS14 H8S5N2 C
Computed at
2024-10-18 14:29:18
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: agm005278513).
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 agm005278513
data_agm005278513
_cell_length_a 8.08083
_cell_length_b 11.79670
_cell_length_c 9.67187
_cell_angle_alpha 112.96291
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 848.93118
_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 0.95307 0.87581 0.74475 1.00000
H2 H 0.04693 0.12419 0.25525 1.00000
H3 H 0.45307 0.12419 0.75525 1.00000
H4 H 0.54693 0.87581 0.24475 1.00000
H5 H 0.41612 0.90649 0.89579 1.00000
H6 H 0.58388 0.09351 0.10421 1.00000
H7 H 0.91612 0.09351 0.60421 1.00000
H8 H 0.08388 0.90649 0.39579 1.00000
H9 H 0.73000 0.56027 0.93215 1.00000
H10 H 0.27000 0.43973 0.06785 1.00000
H11 H 0.23000 0.43973 0.56785 1.00000
H12 H 0.77000 0.56027 0.43215 1.00000
H13 H 0.52644 0.60265 0.91736 1.00000
H14 H 0.47356 0.39735 0.08264 1.00000
H15 H 0.02644 0.39735 0.58264 1.00000
H16 H 0.97356 0.60265 0.41736 1.00000
H17 H 0.39883 0.77528 0.72611 1.00000
H18 H 0.60117 0.22472 0.27389 1.00000
H19 H 0.89883 0.22472 0.77389 1.00000
H20 H 0.10117 0.77528 0.22611 1.00000
H21 H 0.59370 0.70095 0.58039 1.00000
H22 H 0.40630 0.29905 0.41961 1.00000
H23 H 0.09370 0.29905 0.91961 1.00000
H24 H 0.90630 0.70095 0.08039 1.00000
H25 H 0.58747 0.23072 0.89596 1.00000
H26 H 0.41253 0.76928 0.10404 1.00000
H27 H 0.08747 0.76928 0.60404 1.00000
H28 H 0.91253 0.23072 0.39596 1.00000
C1 C 0.84276 0.72833 0.58766 1.00000
C2 C 0.15724 0.27167 0.41234 1.00000
C3 C 0.34276 0.27167 0.91234 1.00000
C4 C 0.65724 0.72833 0.08766 1.00000
C5 C 0.63313 0.84840 0.77995 1.00000
C6 C 0.36687 0.15160 0.22005 1.00000
C7 C 0.13313 0.15160 0.72005 1.00000
C8 C 0.86687 0.84840 0.27995 1.00000
S1 S 0.75398 0.95995 0.90007 1.00000
S2 S 0.24602 0.04005 0.09993 1.00000
S3 S 0.25398 0.04005 0.59993 1.00000
S4 S 0.74602 0.95995 0.40007 1.00000
I1 I 0.67754 0.37588 0.56325 1.00000
I2 I 0.32246 0.62412 0.43675 1.00000
I3 I 0.17754 0.62412 0.93675 1.00000
I4 I 0.82246 0.37588 0.06325 1.00000
N1 N 0.47138 0.84106 0.80359 1.00000
N2 N 0.52862 0.15894 0.19641 1.00000
N3 N 0.97138 0.15894 0.69641 1.00000
N4 N 0.02862 0.84106 0.30359 1.00000
N5 N 0.68713 0.75534 0.64772 1.00000
N6 N 0.31287 0.24466 0.35228 1.00000
N7 N 0.18713 0.24466 0.85228 1.00000
N8 N 0.81287 0.75534 0.14772 1.00000
N9 N 0.97201 0.79884 0.64798 1.00000
N10 N 0.02799 0.20116 0.35202 1.00000
N11 N 0.47201 0.20116 0.85202 1.00000
N12 N 0.52799 0.79884 0.14798 1.00000
N13 N 0.64245 0.62787 0.96073 1.00000
N14 N 0.35755 0.37213 0.03927 1.00000
N15 N 0.14245 0.37213 0.53927 1.00000
N16 N 0.85755 0.62787 0.46073 1.00000
