AlH12(SO7)2
Alexandria ALEXAlex-ID: agm006398482 · Space group: P2_1/c (#14)
Basic Information
Formula
AlH12(SO7)2
Alex-ID
agm006398482
Elements
4
Sites
58
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
647.32
ų
Cell a
12.3604
Å
Cell b
6.1636
Å
Cell c
8.8892
Å
α angle
72.91
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
AlH12(SO7)2
Al
2.00 · 3.4%
H
24.00 · 41.4%
S
4.00 · 6.9%
O
28.00 · 48.3%
Energy & Stability
Energy above hull
0.0275
eV/atom
Formation energy
-1.7071
eV/atom
Corrected total energy
-339.5943
eV
Raw total energy
-317.2763
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
19.9797
Total magnetisation
2.1702
μB
Additional Information
Prototype ID
AB2C12D14_3_spg14
Decomposition
SO12 Al2H16S3O20 H4SO5 H10SO8
Computed at
2024-11-10 00:00:46.606098
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: agm006398482).
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 agm006398482
data_agm006398482
_cell_length_a 12.36035
_cell_length_b 6.16360
_cell_length_c 8.88915
_cell_angle_alpha 72.91249
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 647.31899
_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 0.00000 0.50000 0.00000 1.00000
Al2 Al 0.50000 0.50000 0.50000 1.00000
H1 H 0.94172 0.18094 0.88866 1.00000
H2 H 0.13873 0.81676 0.96923 1.00000
H3 H 0.60154 0.45710 0.75843 1.00000
H4 H 0.38250 0.40323 0.75201 1.00000
H5 H 0.68882 0.53023 0.61956 1.00000
H6 H 0.92159 0.83359 0.77966 1.00000
H7 H 0.42159 0.16641 0.72034 1.00000
H8 H 0.18882 0.46977 0.88044 1.00000
H9 H 0.88250 0.59677 0.74799 1.00000
H10 H 0.10154 0.54290 0.74157 1.00000
H11 H 0.63873 0.18324 0.53077 1.00000
H12 H 0.44172 0.81906 0.61134 1.00000
H13 H 0.55828 0.18094 0.38866 1.00000
H14 H 0.36127 0.81676 0.46923 1.00000
H15 H 0.89846 0.45710 0.25843 1.00000
H16 H 0.11750 0.40323 0.25201 1.00000
H17 H 0.81118 0.53023 0.11956 1.00000
H18 H 0.57841 0.83359 0.27966 1.00000
H19 H 0.07841 0.16641 0.22034 1.00000
H20 H 0.31118 0.46977 0.38044 1.00000
H21 H 0.61750 0.59677 0.24799 1.00000
H22 H 0.39846 0.54290 0.24157 1.00000
H23 H 0.86127 0.18324 0.03077 1.00000
H24 H 0.05828 0.81906 0.11134 1.00000
S1 S 0.35927 0.75033 0.90574 1.00000
S2 S 0.85927 0.24967 0.59426 1.00000
S3 S 0.14073 0.75033 0.40574 1.00000
S4 S 0.64073 0.24967 0.09426 1.00000
O1 O 0.93599 0.22585 0.98841 1.00000
O2 O 0.58235 0.30114 0.94224 1.00000
O3 O 0.11002 0.46457 0.85683 1.00000
O4 O 0.26412 0.89352 0.91700 1.00000
O5 O 0.32314 0.53809 0.87238 1.00000
O6 O 0.91294 0.66577 0.82743 1.00000
O7 O 0.93152 0.11731 0.72317 1.00000
O8 O 0.43152 0.88269 0.77683 1.00000
O9 O 0.41294 0.33423 0.67257 1.00000
O10 O 0.82314 0.46191 0.62762 1.00000
O11 O 0.76412 0.10648 0.58300 1.00000
O12 O 0.61002 0.53543 0.64317 1.00000
O13 O 0.56401 0.22585 0.48841 1.00000
O14 O 0.91765 0.30114 0.44224 1.00000
O15 O 0.08235 0.69886 0.55776 1.00000
O16 O 0.43599 0.77415 0.51159 1.00000
O17 O 0.38998 0.46457 0.35683 1.00000
O18 O 0.23588 0.89352 0.41700 1.00000
O19 O 0.17686 0.53809 0.37238 1.00000
O20 O 0.58706 0.66577 0.32743 1.00000
O21 O 0.56848 0.11731 0.22317 1.00000
O22 O 0.06848 0.88269 0.27683 1.00000
O23 O 0.08706 0.33423 0.17257 1.00000
O24 O 0.67686 0.46191 0.12762 1.00000
O25 O 0.73588 0.10648 0.08300 1.00000
O26 O 0.88998 0.53543 0.14317 1.00000
O27 O 0.41765 0.69886 0.05776 1.00000
O28 O 0.06401 0.77415 0.01159 1.00000
