AlH7C2SCl4
Alexandria ALEXAlex-ID: agm005281679 · Space group: P2_1/c (#14)
Basic Information
Formula
AlH7C2SCl4
Alex-ID
agm005281679
Elements
5
Sites
120
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
2,226.78
ų
Cell a
11.4645
Å
Cell b
12.8304
Å
Cell c
15.1397
Å
α angle
90.72
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
AlH7C2SCl4
Al
8.00 · 6.7%
H
56.00 · 46.7%
C
16.00 · 13.3%
S
8.00 · 6.7%
Cl
32.00 · 26.7%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.9017
eV/atom
Corrected total energy
-540.3242
eV
Raw total energy
-535.0165
eV
Electronic Structure
Indirect band gap
4.9405
eV
Direct band gap
4.9408
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D4E7_2_spg14
Decomposition
AlH7C2SCl4
Computed at
2023-04-30 18:57:48.717685
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: agm005281679).
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 agm005281679
data_agm005281679
_cell_length_a 11.46447
_cell_length_b 12.83038
_cell_length_c 15.13972
_cell_angle_alpha 90.72291
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2226.77581
_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
Al1 Al 0.21218 0.61292 0.37462 1.00000
Al2 Al 0.71218 0.88708 0.62538 1.00000
Al3 Al 0.78782 0.38708 0.62538 1.00000
Al4 Al 0.28782 0.11292 0.37462 1.00000
Al5 Al 0.74877 0.45392 0.12667 1.00000
Al6 Al 0.24877 0.04608 0.87333 1.00000
Al7 Al 0.25123 0.54608 0.87333 1.00000
Al8 Al 0.75123 0.95392 0.12667 1.00000
H1 H 0.63159 0.66669 0.48493 1.00000
H2 H 0.13159 0.83331 0.51507 1.00000
H3 H 0.36841 0.33331 0.51507 1.00000
H4 H 0.86841 0.16669 0.48493 1.00000
H5 H 0.11611 0.83544 0.23074 1.00000
H6 H 0.61611 0.66456 0.76926 1.00000
H7 H 0.88389 0.16456 0.76926 1.00000
H8 H 0.38389 0.33544 0.23074 1.00000
H9 H 0.50220 0.75421 0.35567 1.00000
H10 H 0.00220 0.74579 0.64433 1.00000
H11 H 0.49780 0.24579 0.64433 1.00000
H12 H 0.99780 0.25421 0.35567 1.00000
H13 H 0.64989 0.80488 0.36050 1.00000
H14 H 0.14989 0.69512 0.63950 1.00000
H15 H 0.35011 0.19512 0.63950 1.00000
H16 H 0.85011 0.30488 0.36050 1.00000
H17 H 0.60533 0.72007 0.27082 1.00000
H18 H 0.10533 0.77993 0.72918 1.00000
H19 H 0.39467 0.27993 0.72918 1.00000
H20 H 0.89467 0.22007 0.27082 1.00000
H21 H 0.82371 0.55915 0.43032 1.00000
H22 H 0.32371 0.94085 0.56968 1.00000
H23 H 0.17629 0.44085 0.56968 1.00000
H24 H 0.67629 0.05915 0.43032 1.00000
H25 H 0.80584 0.59927 0.31747 1.00000
H26 H 0.30584 0.90073 0.68253 1.00000
H27 H 0.19416 0.40073 0.68253 1.00000
H28 H 0.69416 0.09927 0.31747 1.00000
H29 H 0.82872 0.69613 0.40374 1.00000
H30 H 0.32872 0.80387 0.59626 1.00000
H31 H 0.17128 0.30387 0.59626 1.00000
H32 H 0.67128 0.19613 0.40374 1.00000
H33 H 0.30712 0.92727 0.15905 1.00000
H34 H 0.80712 0.57273 0.84095 1.00000
H35 H 0.69288 0.07273 0.84095 1.00000
H36 H 0.19288 0.42727 0.15905 1.00000
H37 H 0.30751 0.78644 0.14829 1.00000
H38 H 0.80751 0.71356 0.85171 1.00000
H39 H 0.69249 0.21356 0.85171 1.00000
H40 H 0.19249 0.28644 0.14829 1.00000
H41 H 0.28223 0.86713 0.05286 1.00000
H42 H 0.78223 0.63287 0.94714 1.00000
H43 H 0.71777 0.13287 0.94714 1.00000
H44 H 0.21777 0.36713 0.05286 1.00000
H45 H 0.97682 0.72888 0.11744 1.00000
H46 H 0.47682 0.77112 0.88256 1.00000
H47 H 0.02318 0.27112 0.88256 1.00000
H48 H 0.52318 0.22888 0.11744 1.00000
H49 H 0.07569 0.74408 0.02657 1.00000
H50 H 0.57569 0.75592 0.97343 1.00000
H51 H 0.92431 0.25592 0.97343 1.00000
H52 H 0.42431 0.24408 0.02657 1.00000
H53 H 0.12370 0.67621 0.12369 1.00000
H54 H 0.62370 0.82379 0.87631 1.00000
H55 H 0.87630 0.32379 0.87631 1.00000
H56 H 0.37630 0.17621 0.12369 1.00000
C1 C 0.59432 0.73909 0.34114 1.00000
C2 C 0.09432 0.76091 0.65886 1.00000
C3 C 0.40568 0.26091 0.65886 1.00000
C4 C 0.90568 0.23909 0.34114 1.00000
C5 C 0.79063 0.62018 0.38694 1.00000
C6 C 0.29063 0.87982 0.61306 1.00000
C7 C 0.20937 0.37982 0.61306 1.00000
C8 C 0.70937 0.12018 0.38694 1.00000
C9 C 0.27030 0.85941 0.12437 1.00000
C10 C 0.77030 0.64059 0.87563 1.00000
C11 C 0.72970 0.14059 0.87563 1.00000
C12 C 0.22970 0.35941 0.12437 1.00000
C13 C 0.06846 0.73883 0.09860 1.00000
C14 C 0.56846 0.76117 0.90140 1.00000
C15 C 0.93154 0.26117 0.90140 1.00000
C16 C 0.43154 0.23883 0.09860 1.00000
S1 S 0.63470 0.62423 0.40118 1.00000
S2 S 0.13470 0.87577 0.59882 1.00000
S3 S 0.36530 0.37577 0.59882 1.00000
S4 S 0.86530 0.12423 0.40118 1.00000
S5 S 0.11527 0.86251 0.14366 1.00000
S6 S 0.61527 0.63749 0.85634 1.00000
S7 S 0.88473 0.13749 0.85634 1.00000
S8 S 0.38473 0.36251 0.14366 1.00000
Cl1 Cl 0.32868 0.62003 0.48690 1.00000
Cl2 Cl 0.82868 0.87997 0.51310 1.00000
Cl3 Cl 0.67132 0.37997 0.51310 1.00000
Cl4 Cl 0.17132 0.12003 0.48690 1.00000
Cl5 Cl 0.31175 0.60657 0.25418 1.00000
Cl6 Cl 0.81175 0.89343 0.74582 1.00000
Cl7 Cl 0.68825 0.39343 0.74582 1.00000
Cl8 Cl 0.18825 0.10657 0.25418 1.00000
Cl9 Cl 0.09834 0.48146 0.38427 1.00000
Cl10 Cl 0.59834 0.01854 0.61573 1.00000
Cl11 Cl 0.90166 0.51854 0.61573 1.00000
Cl12 Cl 0.40166 0.98146 0.38427 1.00000
Cl13 Cl 0.10922 0.75692 0.37560 1.00000
Cl14 Cl 0.60922 0.74308 0.62440 1.00000
Cl15 Cl 0.89078 0.24308 0.62440 1.00000
Cl16 Cl 0.39078 0.25692 0.37560 1.00000
Cl17 Cl 0.92469 0.39502 0.13071 1.00000
Cl18 Cl 0.42469 0.10498 0.86929 1.00000
Cl19 Cl 0.07531 0.60498 0.86929 1.00000
Cl20 Cl 0.57531 0.89502 0.13071 1.00000
Cl21 Cl 0.65360 0.40102 0.24142 1.00000
Cl22 Cl 0.15360 0.09898 0.75858 1.00000
Cl23 Cl 0.34640 0.59898 0.75858 1.00000
Cl24 Cl 0.84640 0.90102 0.24142 1.00000
Cl25 Cl 0.75432 0.62282 0.13189 1.00000
Cl26 Cl 0.25432 0.87718 0.86811 1.00000
Cl27 Cl 0.24568 0.37718 0.86811 1.00000
Cl28 Cl 0.74568 0.12282 0.13189 1.00000
Cl29 Cl 0.66309 0.40492 0.00669 1.00000
Cl30 Cl 0.16309 0.09508 0.99331 1.00000
Cl31 Cl 0.33691 0.59508 0.99331 1.00000
Cl32 Cl 0.83691 0.90492 0.00669 1.00000
