CaH8C6S2(NO4)2
Alexandria ALEXAlex-ID: agm006228580 · Space group: P-1 (#2)
Basic Information
Formula
CaH8C6S2(NO4)2
Alex-ID
agm006228580
Elements
6
Sites
54
Space group
P-1 (#2)
Crystal system
triclinic
Volume
640.51
ų
Cell a
7.4169
Å
Cell b
8.4805
Å
Cell c
11.7570
Å
α angle
93.84
°
β angle
98.92
°
γ angle
117.40
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CaH8C6S2(NO4)2
Ca
2.00 · 3.7%
H
16.00 · 29.6%
C
12.00 · 22.2%
S
4.00 · 7.4%
N
4.00 · 7.4%
O
16.00 · 29.6%
Energy & Stability
Energy above hull
0.1227
eV/atom
Formation energy
-1.1783
eV/atom
Corrected total energy
-357.8071
eV
Raw total energy
-343.9166
eV
Electronic Structure
Indirect band gap
2.4590
eV
Direct band gap
2.4778
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C2D6E8F8_0_spg2
Decomposition
HCNO H5CNO3 CaCO3 CS14 C
Computed at
2023-11-03 00:32:32
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: agm006228580).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006228580
data_agm006228580
_cell_length_a 7.41693
_cell_length_b 8.48046
_cell_length_c 11.75698
_cell_angle_alpha 93.84417
_cell_angle_beta 98.91833
_cell_angle_gamma 117.39502
_cell_volume 640.51019
_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
Ca1 Ca 0.09191 0.21372 0.92609 1.00000
Ca2 Ca 0.90809 0.78628 0.07391 1.00000
H1 H 0.31545 0.80870 0.21254 1.00000
H2 H 0.68455 0.19130 0.78746 1.00000
H3 H 0.57906 0.62407 0.23043 1.00000
H4 H 0.42094 0.37593 0.76957 1.00000
H5 H 0.36552 0.06300 0.06063 1.00000
H6 H 0.63448 0.93700 0.93937 1.00000
H7 H 0.35124 0.17302 0.76974 1.00000
H8 H 0.64876 0.82698 0.23026 1.00000
H9 H 0.24113 0.59241 0.03264 1.00000
H10 H 0.75887 0.40759 0.96736 1.00000
H11 H 0.73156 0.06016 0.06009 1.00000
H12 H 0.26844 0.93984 0.93991 1.00000
H13 H 0.12254 0.61456 0.20845 1.00000
H14 H 0.87746 0.38544 0.79155 1.00000
H15 H 0.72464 0.37323 0.09427 1.00000
H16 H 0.27536 0.62677 0.90573 1.00000
C1 C 0.46006 0.43847 0.53834 1.00000
C2 C 0.53994 0.56153 0.46166 1.00000
C3 C 0.65008 0.13279 0.25811 1.00000
C4 C 0.34992 0.86721 0.74189 1.00000
C5 C 0.79447 0.28357 0.35510 1.00000
C6 C 0.20553 0.71643 0.64490 1.00000
C7 C 0.31348 0.32964 0.33241 1.00000
C8 C 0.68652 0.67036 0.66759 1.00000
C9 C 0.18608 0.21502 0.21676 1.00000
C10 C 0.81392 0.78498 0.78324 1.00000
C11 C 0.02692 0.54525 0.45216 1.00000
C12 C 0.97308 0.45475 0.54784 1.00000
S1 S 0.27265 0.23385 0.45933 1.00000
S2 S 0.72735 0.76615 0.54067 1.00000
S3 S 0.21395 0.76488 0.50282 1.00000
S4 S 0.78605 0.23512 0.49718 1.00000
N1 N 0.45695 0.49996 0.34640 1.00000
N2 N 0.54305 0.50004 0.65360 1.00000
N3 N 0.07274 0.55058 0.65588 1.00000
N4 N 0.92726 0.44942 0.34412 1.00000
O1 O 0.19431 0.29599 0.12982 1.00000
O2 O 0.80569 0.70401 0.87018 1.00000
O3 O 0.44318 0.02043 0.71107 1.00000
O4 O 0.55682 0.97957 0.28893 1.00000
O5 O 0.23467 0.00266 0.00055 1.00000
O6 O 0.76533 0.99734 0.99945 1.00000
O7 O 0.33072 0.27124 0.80381 1.00000
O8 O 0.66928 0.72876 0.19619 1.00000
O9 O 0.75833 0.46549 0.04249 1.00000
O10 O 0.24167 0.53451 0.95751 1.00000
O11 O 0.17966 0.71423 0.16442 1.00000
O12 O 0.82034 0.28577 0.83558 1.00000
O13 O 0.08351 0.04809 0.22027 1.00000
O14 O 0.91649 0.95191 0.77973 1.00000
O15 O 0.63118 0.16764 0.15430 1.00000
O16 O 0.36882 0.83236 0.84570 1.00000
