H12C4S2BrNO
Alexandria ALEXAlex-ID: agm005264570 · Space group: Pnma (#62)
Basic Information
Formula
H12C4S2BrNO
Alex-ID
agm005264570
Elements
6
Sites
84
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
986.99
ų
Cell a
8.4717
Å
Cell b
9.5714
Å
Cell c
12.1721
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
H12C4S2BrNO
H
48.00 · 57.1%
C
16.00 · 19.0%
S
8.00 · 9.5%
Br
4.00 · 4.8%
N
4.00 · 4.8%
O
4.00 · 4.8%
Energy & Stability
Energy above hull
0.2233
eV/atom
Formation energy
-0.3667
eV/atom
Corrected total energy
-425.2426
eV
Raw total energy
-417.1258
eV
Electronic Structure
Indirect band gap
3.9554
eV
Direct band gap
3.9612
eV
DOS at Fermi level
0.0000
Total magnetisation
0.6787
μB
Additional Information
Prototype ID
ABCD2E4F12_1_spg62
Decomposition
H2O H4C CS14 H4BrN C
Computed at
2023-05-30 13:47:17.539282
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: agm005264570).
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 agm005264570
data_agm005264570
_cell_length_a 8.47174
_cell_length_b 9.57138
_cell_length_c 12.17211
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 986.99139
_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 0.90351 0.58032 0.06894 1.00000
H2 H 0.59649 0.08032 0.43106 1.00000
H3 H 0.40351 0.41968 0.93106 1.00000
H4 H 0.09649 0.91968 0.56894 1.00000
H5 H 0.09649 0.41968 0.93106 1.00000
H6 H 0.40351 0.91968 0.56894 1.00000
H7 H 0.59649 0.58032 0.06894 1.00000
H8 H 0.90351 0.08032 0.43106 1.00000
H9 H 0.02070 0.44240 0.13274 1.00000
H10 H 0.47930 0.94240 0.36726 1.00000
H11 H 0.52070 0.55760 0.86726 1.00000
H12 H 0.97930 0.05760 0.63274 1.00000
H13 H 0.97930 0.55760 0.86726 1.00000
H14 H 0.52070 0.05760 0.63274 1.00000
H15 H 0.47930 0.44240 0.13274 1.00000
H16 H 0.02070 0.94240 0.36726 1.00000
H17 H 0.90387 0.02108 0.88213 1.00000
H18 H 0.59613 0.52108 0.61787 1.00000
H19 H 0.40387 0.97892 0.11787 1.00000
H20 H 0.09613 0.47892 0.38213 1.00000
H21 H 0.09613 0.97892 0.11787 1.00000
H22 H 0.40387 0.47892 0.38213 1.00000
H23 H 0.59613 0.02108 0.88213 1.00000
H24 H 0.90387 0.52108 0.61787 1.00000
H25 H 0.02027 0.15805 0.94688 1.00000
H26 H 0.47973 0.65805 0.55312 1.00000
H27 H 0.52027 0.84195 0.05312 1.00000
H28 H 0.97973 0.34195 0.44688 1.00000
H29 H 0.97973 0.84195 0.05312 1.00000
H30 H 0.52027 0.34195 0.44688 1.00000
H31 H 0.47973 0.15805 0.94688 1.00000
H32 H 0.02027 0.65805 0.55312 1.00000
H33 H 0.89527 0.19769 0.82846 1.00000
H34 H 0.60473 0.69769 0.67154 1.00000
H35 H 0.39527 0.80231 0.17154 1.00000
H36 H 0.10473 0.30231 0.32846 1.00000
H37 H 0.10473 0.80231 0.17154 1.00000
H38 H 0.39527 0.30231 0.32846 1.00000
H39 H 0.60473 0.19769 0.82846 1.00000
H40 H 0.89527 0.69769 0.67154 1.00000
H41 H 0.90659 0.56427 0.21657 1.00000
H42 H 0.59341 0.06427 0.28343 1.00000
H43 H 0.40659 0.43573 0.78343 1.00000
H44 H 0.09341 0.93573 0.71657 1.00000
H45 H 0.09341 0.43573 0.78343 1.00000
H46 H 0.40659 0.93573 0.71657 1.00000
H47 H 0.59341 0.56427 0.21657 1.00000
H48 H 0.90659 0.06427 0.28343 1.00000
C1 C 0.91084 0.13315 0.90230 1.00000
C2 C 0.58916 0.63315 0.59770 1.00000
C3 C 0.41084 0.86685 0.09770 1.00000
C4 C 0.08916 0.36685 0.40230 1.00000
C5 C 0.08916 0.86685 0.09770 1.00000
C6 C 0.41084 0.36685 0.40230 1.00000
C7 C 0.58916 0.13315 0.90230 1.00000
C8 C 0.91084 0.63315 0.59770 1.00000
C9 C 0.91366 0.50747 0.13841 1.00000
C10 C 0.58634 0.00747 0.36159 1.00000
C11 C 0.41366 0.49253 0.86159 1.00000
C12 C 0.08634 0.99253 0.63841 1.00000
C13 C 0.08634 0.49253 0.86159 1.00000
C14 C 0.41366 0.99253 0.63841 1.00000
C15 C 0.58634 0.50747 0.13841 1.00000
C16 C 0.91366 0.00747 0.36159 1.00000
S1 S 0.75000 0.16388 0.99446 1.00000
S2 S 0.75000 0.66388 0.50554 1.00000
S3 S 0.25000 0.83612 0.00554 1.00000
S4 S 0.25000 0.33612 0.49446 1.00000
S5 S 0.75000 0.39305 0.13153 1.00000
S6 S 0.75000 0.89305 0.36847 1.00000
S7 S 0.25000 0.60695 0.86847 1.00000
S8 S 0.25000 0.10695 0.63153 1.00000
Br1 Br 0.25000 0.24122 0.10089 1.00000
Br2 Br 0.25000 0.74122 0.39911 1.00000
Br3 Br 0.75000 0.75878 0.89911 1.00000
Br4 Br 0.75000 0.25878 0.60089 1.00000
N1 N 0.75000 0.33388 0.00976 1.00000
N2 N 0.75000 0.83388 0.49024 1.00000
N3 N 0.25000 0.66612 0.99024 1.00000
N4 N 0.25000 0.16612 0.50976 1.00000
O1 O 0.75000 0.29507 0.22340 1.00000
O2 O 0.75000 0.79507 0.27660 1.00000
O3 O 0.25000 0.70493 0.77660 1.00000
O4 O 0.25000 0.20493 0.72340 1.00000
