B3H7C2S
Alexandria ALEXAlex-ID: agm005225232 · Space group: Cc (#9)
Basic Information
Formula
B3H7C2S
Alex-ID
agm005225232
Elements
4
Sites
78
Space group
Cc (#9)
Crystal system
monoclinic
Volume
853.63
ų
Cell a
8.4876
Å
Cell b
8.4876
Å
Cell c
13.4279
Å
α angle
102.04
°
β angle
102.04
°
γ angle
109.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
B3H7C2S
B
18.00 · 23.1%
H
42.00 · 53.8%
C
12.00 · 15.4%
S
6.00 · 7.7%
Energy & Stability
Energy above hull
0.1416
eV/atom
Formation energy
-0.2361
eV/atom
Corrected total energy
-410.1275
eV
Raw total energy
-406.1468
eV
Electronic Structure
Indirect band gap
3.6224
eV
Direct band gap
3.6274
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0013
μB
Additional Information
Prototype ID
AB2C3D7_63_spg9
Decomposition
B10H11C2 B13C2 BS H4C
Computed at
2024-10-18 15:19:40
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: agm005225232).
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 agm005225232
data_agm005225232
_cell_length_a 8.48761
_cell_length_b 8.48761
_cell_length_c 13.42786
_cell_angle_alpha 102.03746
_cell_angle_beta 102.03746
_cell_angle_gamma 108.99750
_cell_volume 853.63113
_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
B1 B 0.11220 0.69723 0.65354 1.00000
B2 B 0.69723 0.11220 0.15354 1.00000
B3 B 0.03451 0.76466 0.75973 1.00000
B4 B 0.76466 0.03451 0.25973 1.00000
B5 B 0.06589 0.56758 0.73977 1.00000
B6 B 0.56758 0.06589 0.23977 1.00000
B7 B 0.25300 0.59338 0.69661 1.00000
B8 B 0.59338 0.25300 0.19661 1.00000
B9 B 0.34300 0.80822 0.69330 1.00000
B10 B 0.80822 0.34300 0.19330 1.00000
B11 B 0.20699 0.92053 0.73523 1.00000
B12 B 0.92053 0.20699 0.23523 1.00000
B13 B 0.21672 0.92196 0.87011 1.00000
B14 B 0.92196 0.21672 0.37011 1.00000
B15 B 0.41026 0.95499 0.82298 1.00000
B16 B 0.95499 0.41026 0.32298 1.00000
B17 B 0.43409 0.74983 0.80333 1.00000
B18 B 0.74983 0.43409 0.30333 1.00000
H1 H 0.47802 0.48158 0.04800 1.00000
H2 H 0.48158 0.47802 0.54800 1.00000
H3 H 0.57453 0.65287 0.99449 1.00000
H4 H 0.65287 0.57453 0.49449 1.00000
H5 H 0.41436 0.66486 0.06163 1.00000
H6 H 0.66486 0.41436 0.56163 1.00000
H7 H 0.91155 0.76890 0.07194 1.00000
H8 H 0.76890 0.91155 0.57194 1.00000
H9 H 0.09652 0.93361 0.06094 1.00000
H10 H 0.93361 0.09652 0.56094 1.00000
H11 H 0.89283 0.83922 0.95530 1.00000
H12 H 0.83922 0.89283 0.45530 1.00000
H13 H 0.68608 0.37994 0.76927 1.00000
H14 H 0.37994 0.68608 0.26927 1.00000
H15 H 0.55427 0.16373 0.67739 1.00000
H16 H 0.16373 0.55427 0.17739 1.00000
H17 H 0.45333 0.29512 0.74325 1.00000
H18 H 0.29512 0.45333 0.24325 1.00000
H19 H 0.89327 0.25745 0.87806 1.00000
H20 H 0.25745 0.89327 0.37806 1.00000
H21 H 0.81076 0.08503 0.93447 1.00000
H22 H 0.08503 0.81076 0.43447 1.00000
H23 H 0.76447 0.03616 0.79188 1.00000
H24 H 0.03616 0.76447 0.29188 1.00000
H25 H 0.02199 0.65303 0.56343 1.00000
H26 H 0.65303 0.02199 0.06343 1.00000
H27 H 0.89294 0.76689 0.75390 1.00000
H28 H 0.76689 0.89294 0.25390 1.00000
H29 H 0.95221 0.42915 0.72208 1.00000
H30 H 0.42915 0.95221 0.22208 1.00000
H31 H 0.26037 0.46492 0.64455 1.00000
H32 H 0.46492 0.26037 0.14455 1.00000
H33 H 0.42229 0.85190 0.63292 1.00000
H34 H 0.85190 0.42229 0.13292 1.00000
H35 H 0.18513 0.03357 0.70112 1.00000
H36 H 0.03357 0.18513 0.20112 1.00000
H37 H 0.19462 0.03423 0.92842 1.00000
H38 H 0.03423 0.19462 0.42842 1.00000
H39 H 0.57001 0.73096 0.81910 1.00000
H40 H 0.73096 0.57001 0.31910 1.00000
H41 H 0.38912 0.93695 0.91198 1.00000
H42 H 0.93695 0.38912 0.41198 1.00000
C1 C 0.45463 0.57751 0.00960 1.00000
C2 C 0.57751 0.45463 0.50960 1.00000
C3 C 0.98120 0.81406 0.01647 1.00000
C4 C 0.81406 0.98120 0.51647 1.00000
C5 C 0.56855 0.26148 0.74999 1.00000
C6 C 0.26148 0.56855 0.24999 1.00000
C7 C 0.78537 0.13416 0.86606 1.00000
C8 C 0.13416 0.78537 0.36606 1.00000
C9 C 0.26794 0.62596 0.83066 1.00000
C10 C 0.62596 0.26794 0.33066 1.00000
C11 C 0.14216 0.71635 0.86479 1.00000
C12 C 0.71635 0.14216 0.36479 1.00000
S1 S 0.28288 0.45415 0.88538 1.00000
S2 S 0.45415 0.28288 0.38538 1.00000
S3 S 0.04014 0.63681 0.95975 1.00000
S4 S 0.63681 0.04014 0.45975 1.00000
S5 S 0.59202 0.18021 0.86349 1.00000
S6 S 0.18021 0.59202 0.36349 1.00000
