AlH12(OF)5
Alexandria ALEXAlex-ID: agm005288252 · Space group: Pc (#7)
Basic Information
Formula
AlH12(OF)5
Alex-ID
agm005288252
Elements
4
Sites
46
Space group
Pc (#7)
Crystal system
monoclinic
Volume
387.88
ų
Cell a
3.7329
Å
Cell b
7.9036
Å
Cell c
13.7502
Å
α angle
72.97
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
AlH12(OF)5
Al
2.00 · 4.3%
H
24.00 · 52.2%
O
10.00 · 21.7%
F
10.00 · 21.7%
Energy & Stability
Energy above hull
0.0028
eV/atom
Formation energy
-1.9285
eV/atom
Corrected total energy
-237.7440
eV
Raw total energy
-230.7211
eV
Electronic Structure
Indirect band gap
6.3170
eV
Direct band gap
6.3174
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB
Additional Information
Prototype ID
AB5C5D12_2_spg7
Decomposition
AlH15(OF)6 AlF3 H2O
Computed at
2023-06-10 03:50:48.810012
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: agm005288252).
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 agm005288252
data_agm005288252
_cell_length_a 3.73286
_cell_length_b 7.90355
_cell_length_c 13.75015
_cell_angle_alpha 72.97069
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 387.88164
_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 0.98035 0.99786 0.75011 1.00000
Al2 Al 0.01965 0.99786 0.25011 1.00000
H1 H 0.22188 0.15898 0.40771 1.00000
H2 H 0.22510 0.83679 0.09320 1.00000
H3 H 0.77490 0.83679 0.59320 1.00000
H4 H 0.77812 0.15898 0.90771 1.00000
H5 H 0.76726 0.66122 0.89740 1.00000
H6 H 0.76500 0.34138 0.59765 1.00000
H7 H 0.23500 0.34138 0.09765 1.00000
H8 H 0.23274 0.66122 0.39740 1.00000
H9 H 0.52197 0.52166 0.85450 1.00000
H10 H 0.53295 0.48055 0.63668 1.00000
H11 H 0.46705 0.48055 0.13668 1.00000
H12 H 0.47803 0.52166 0.35450 1.00000
H13 H 0.17870 0.39154 0.77135 1.00000
H14 H 0.17318 0.60534 0.73086 1.00000
H15 H 0.82682 0.60534 0.23086 1.00000
H16 H 0.82130 0.39154 0.27135 1.00000
H17 H 0.20055 0.15497 0.52760 1.00000
H18 H 0.20080 0.84004 0.97408 1.00000
H19 H 0.79920 0.84004 0.47408 1.00000
H20 H 0.79945 0.15497 0.02760 1.00000
H21 H 0.51282 0.50339 0.98894 1.00000
H22 H 0.48718 0.50339 0.48894 1.00000
H23 H 0.50035 0.00035 0.99982 1.00000
H24 H 0.49965 0.00035 0.49982 1.00000
O1 O 0.66170 0.53828 0.91483 1.00000
O2 O 0.66235 0.46330 0.57699 1.00000
O3 O 0.33765 0.46330 0.07699 1.00000
O4 O 0.33830 0.53828 0.41483 1.00000
O5 O 0.33054 0.49946 0.75274 1.00000
O6 O 0.66946 0.49946 0.25274 1.00000
O7 O 0.36426 0.14399 0.47191 1.00000
O8 O 0.36529 0.85382 0.02858 1.00000
O9 O 0.63471 0.85382 0.52858 1.00000
O10 O 0.63574 0.14399 0.97191 1.00000
F1 F 0.47825 0.99680 0.75090 1.00000
F2 F 0.52175 0.99680 0.25090 1.00000
F3 F 0.98107 0.18161 0.80528 1.00000
F4 F 0.97838 0.81205 0.69629 1.00000
F5 F 0.02162 0.81205 0.19629 1.00000
F6 F 0.01893 0.18161 0.30528 1.00000
F7 F 0.97044 0.83840 0.87682 1.00000
F8 F 0.97283 0.15424 0.62376 1.00000
F9 F 0.02717 0.15424 0.12376 1.00000
F10 F 0.02956 0.83840 0.37682 1.00000
