AlH12(SeO7)2
Alexandria ALEXAlex-ID: agm006398501 · Space group: P2_1/c (#14)
Basic Information
Formula
AlH12(SeO7)2
Alex-ID
agm006398501
Elements
4
Sites
58
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
688.41
ų
Cell a
6.2399
Å
Cell b
12.5378
Å
Cell c
9.2693
Å
α angle
90.00
°
β angle
108.32
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
AlH12(SeO7)2
Al
2.00 · 3.4%
H
24.00 · 41.4%
Se
4.00 · 6.9%
O
28.00 · 48.3%
Energy & Stability
Energy above hull
0.0174
eV/atom
Formation energy
-1.4395
eV/atom
Corrected total energy
-321.5253
eV
Raw total energy
-301.8612
eV
Electronic Structure
Indirect band gap
0.8859
eV
Direct band gap
0.8903
eV
DOS at Fermi level
-0.5787
Total magnetisation
2.3927
μB
Additional Information
Prototype ID
AB2C12D14_3_spg14
Decomposition
Al2H10Se3O17 AlH11SeO10 H10SeO8 O2
Computed at
2024-12-10 02:28:46
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: agm006398501).
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 agm006398501
data_agm006398501
_cell_length_a 6.23990
_cell_length_b 12.53783
_cell_length_c 9.26932
_cell_angle_alpha 90.00000
_cell_angle_beta 108.32492
_cell_angle_gamma 90.00000
_cell_volume 688.40785
_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 0.50000 0.00000 0.50000 1.00000
Al2 Al 0.50000 0.50000 0.00000 1.00000
H1 H 0.81332 0.05934 0.39703 1.00000
H2 H 0.20268 0.85467 0.47866 1.00000
H3 H 0.51733 0.41370 0.25691 1.00000
H4 H 0.61236 0.62553 0.23467 1.00000
H5 H 0.46888 0.31828 0.13414 1.00000
H6 H 0.15759 0.08107 0.29571 1.00000
H7 H 0.84241 0.58107 0.20429 1.00000
H8 H 0.53112 0.81828 0.36586 1.00000
H9 H 0.38764 0.12553 0.26533 1.00000
H10 H 0.48267 0.91370 0.24309 1.00000
H11 H 0.79732 0.35467 0.02134 1.00000
H12 H 0.18668 0.55934 0.10297 1.00000
H13 H 0.81332 0.44066 0.89703 1.00000
H14 H 0.20268 0.64533 0.97866 1.00000
H15 H 0.51733 0.08630 0.75691 1.00000
H16 H 0.61236 0.87447 0.73467 1.00000
H17 H 0.46888 0.18172 0.63414 1.00000
H18 H 0.15759 0.41893 0.79571 1.00000
H19 H 0.84241 0.91893 0.70429 1.00000
H20 H 0.53112 0.68172 0.86586 1.00000
H21 H 0.38764 0.37447 0.76533 1.00000
H22 H 0.48267 0.58630 0.74309 1.00000
H23 H 0.79732 0.14533 0.52134 1.00000
H24 H 0.18668 0.94066 0.60297 1.00000
Se1 Se 0.28465 0.63605 0.40155 1.00000
Se2 Se 0.71535 0.13605 0.09845 1.00000
Se3 Se 0.28465 0.86395 0.90155 1.00000
Se4 Se 0.71535 0.36395 0.59845 1.00000
O1 O 0.76745 0.06824 0.49148 1.00000
O2 O 0.60887 0.44786 0.44676 1.00000
O3 O 0.53311 0.89813 0.35395 1.00000
O4 O 0.13956 0.72707 0.46092 1.00000
O5 O 0.49751 0.68881 0.35124 1.00000
O6 O 0.32547 0.09022 0.34076 1.00000
O7 O 0.88125 0.06308 0.24121 1.00000
O8 O 0.11875 0.56308 0.25879 1.00000
O9 O 0.67453 0.59022 0.15924 1.00000
O10 O 0.50249 0.18881 0.14876 1.00000
O11 O 0.86044 0.22707 0.03908 1.00000
O12 O 0.46689 0.39813 0.14605 1.00000
O13 O 0.76745 0.43176 0.99148 1.00000
O14 O 0.60887 0.05214 0.94676 1.00000
O15 O 0.39113 0.94786 0.05324 1.00000
O16 O 0.23255 0.56824 0.00852 1.00000
O17 O 0.53311 0.60187 0.85395 1.00000
O18 O 0.13956 0.77293 0.96092 1.00000
O19 O 0.49751 0.81119 0.85124 1.00000
O20 O 0.32547 0.40978 0.84076 1.00000
O21 O 0.88125 0.43692 0.74121 1.00000
O22 O 0.11875 0.93692 0.75879 1.00000
O23 O 0.67453 0.90978 0.65924 1.00000
O24 O 0.50249 0.31119 0.64876 1.00000
O25 O 0.86044 0.27293 0.53908 1.00000
O26 O 0.46689 0.10187 0.64605 1.00000
O27 O 0.39113 0.55214 0.55324 1.00000
O28 O 0.23255 0.93176 0.50852 1.00000
