Na5Al7H12S13O6
Alexandria ALEXAlex-ID: agm006285013 · Space group: F-43c (#219)
Basic Information
Formula
Na5Al7H12S13O6
Alex-ID
agm006285013
Elements
5
Sites
86
Space group
F-43c (#219)
Crystal system
cubic
Volume
1,370.65
ų
Cell a
12.4685
Å
Cell b
12.4685
Å
Cell c
12.4685
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na5Al7H12S13O6
Na
10.00 · 11.6%
Al
14.00 · 16.3%
H
24.00 · 27.9%
S
26.00 · 30.2%
O
12.00 · 14.0%
Energy & Stability
Energy above hull
0.0468
eV/atom
Formation energy
-1.4842
eV/atom
Corrected total energy
-437.8389
eV
Raw total energy
-412.1614
eV
Electronic Structure
Indirect band gap
3.6915
eV
Direct band gap
3.6915
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A5B6C7D12E13_0_spg219
Decomposition
NaHS H2S NaAlS2 Al2O3
Computed at
2025-01-02 11:44:50
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: agm006285013).
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 agm006285013
data_agm006285013
_cell_length_a 12.46849
_cell_length_b 12.46849
_cell_length_c 12.46849
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 1370.64993
_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
Na1 Na 0.35567 0.93300 0.35567 1.00000
Na2 Na 0.35567 0.35567 0.35567 1.00000
Na3 Na 0.93300 0.35567 0.35567 1.00000
Na4 Na 0.35567 0.35567 0.93300 1.00000
Na5 Na 0.43300 0.85567 0.85567 1.00000
Na6 Na 0.85567 0.85567 0.85567 1.00000
Na7 Na 0.85567 0.43300 0.85567 1.00000
Na8 Na 0.85567 0.85567 0.43300 1.00000
Na9 Na 0.25000 0.25000 0.25000 1.00000
Na10 Na 0.75000 0.75000 0.75000 1.00000
Al1 Al 0.25000 0.75000 0.25000 1.00000
Al2 Al 0.25000 0.75000 0.75000 1.00000
Al3 Al 0.75000 0.75000 0.25000 1.00000
Al4 Al 0.75000 0.25000 0.25000 1.00000
Al5 Al 0.25000 0.25000 0.75000 1.00000
Al6 Al 0.75000 0.25000 0.75000 1.00000
Al7 Al 0.26498 0.57834 0.57834 1.00000
Al8 Al 0.57834 0.57834 0.57834 1.00000
Al9 Al 0.57834 0.57834 0.26498 1.00000
Al10 Al 0.57834 0.26498 0.57834 1.00000
Al11 Al 0.07834 0.76498 0.07834 1.00000
Al12 Al 0.07834 0.07834 0.07834 1.00000
Al13 Al 0.07834 0.07834 0.76498 1.00000
Al14 Al 0.76498 0.07834 0.07834 1.00000
H1 H 0.06799 0.09414 0.35703 1.00000
H2 H 0.35703 0.09414 0.48084 1.00000
H3 H 0.48084 0.09414 0.06799 1.00000
H4 H 0.35703 0.48084 0.06799 1.00000
H5 H 0.48084 0.06799 0.35703 1.00000
H6 H 0.06799 0.35703 0.48084 1.00000
H7 H 0.09414 0.06799 0.48084 1.00000
H8 H 0.09414 0.35703 0.06799 1.00000
H9 H 0.09414 0.48084 0.35703 1.00000
H10 H 0.48084 0.35703 0.09414 1.00000
H11 H 0.06799 0.48084 0.09414 1.00000
H12 H 0.35703 0.06799 0.09414 1.00000
H13 H 0.59414 0.56799 0.85703 1.00000
H14 H 0.59414 0.85703 0.98084 1.00000
H15 H 0.59414 0.98084 0.56799 1.00000
H16 H 0.98084 0.85703 0.56799 1.00000
H17 H 0.56799 0.98084 0.85703 1.00000
H18 H 0.85703 0.56799 0.98084 1.00000
H19 H 0.56799 0.59414 0.98084 1.00000
H20 H 0.85703 0.59414 0.56799 1.00000
H21 H 0.98084 0.59414 0.85703 1.00000
H22 H 0.85703 0.98084 0.59414 1.00000
H23 H 0.98084 0.56799 0.59414 1.00000
H24 H 0.56799 0.85703 0.59414 1.00000
S1 S 0.19966 0.77871 0.43814 1.00000
S2 S 0.43814 0.77871 0.58349 1.00000
S3 S 0.58349 0.77871 0.19966 1.00000
S4 S 0.43814 0.58349 0.19966 1.00000
S5 S 0.58349 0.19966 0.43814 1.00000
S6 S 0.19966 0.43814 0.58349 1.00000
S7 S 0.77871 0.19966 0.58349 1.00000
S8 S 0.77871 0.43814 0.19966 1.00000
S9 S 0.77871 0.58349 0.43814 1.00000
S10 S 0.58349 0.43814 0.77871 1.00000
S11 S 0.19966 0.58349 0.77871 1.00000
S12 S 0.43814 0.19966 0.77871 1.00000
S13 S 0.27871 0.69966 0.93814 1.00000
S14 S 0.27871 0.93814 0.08349 1.00000
S15 S 0.27871 0.08349 0.69966 1.00000
S16 S 0.08349 0.93814 0.69966 1.00000
S17 S 0.69966 0.08349 0.93814 1.00000
S18 S 0.93814 0.69966 0.08349 1.00000
S19 S 0.69966 0.27871 0.08349 1.00000
S20 S 0.93814 0.27871 0.69966 1.00000
S21 S 0.08349 0.27871 0.93814 1.00000
S22 S 0.93814 0.08349 0.27871 1.00000
S23 S 0.08349 0.69966 0.27871 1.00000
S24 S 0.69966 0.93814 0.27871 1.00000
S25 S 0.50000 0.50000 0.50000 1.00000
S26 S 0.00000 0.00000 0.00000 1.00000
O1 O 0.11516 0.11516 0.38484 1.00000
O2 O 0.38484 0.11516 0.38484 1.00000
O3 O 0.38484 0.11516 0.11516 1.00000
O4 O 0.38484 0.38484 0.11516 1.00000
O5 O 0.11516 0.38484 0.38484 1.00000
O6 O 0.11516 0.38484 0.11516 1.00000
O7 O 0.61516 0.61516 0.88484 1.00000
O8 O 0.61516 0.88484 0.88484 1.00000
O9 O 0.61516 0.88484 0.61516 1.00000
O10 O 0.88484 0.88484 0.61516 1.00000
O11 O 0.88484 0.61516 0.88484 1.00000
O12 O 0.88484 0.61516 0.61516 1.00000
