Na5In7H12S13O6
Alexandria ALEXAlex-ID: agm006285076 · Space group: F-43c (#219)
Basic Information
Formula
Na5In7H12S13O6
Alex-ID
agm006285076
Elements
5
Sites
86
Space group
F-43c (#219)
Crystal system
cubic
Volume
1,568.56
ų
Cell a
13.0418
Å
Cell b
13.0418
Å
Cell c
13.0418
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na5In7H12S13O6
Na
10.00 · 11.6%
In
14.00 · 16.3%
H
24.00 · 27.9%
S
26.00 · 30.2%
O
12.00 · 14.0%
Energy & Stability
Energy above hull
0.0045
eV/atom
Formation energy
-1.2387
eV/atom
Corrected total energy
-403.0612
eV
Raw total energy
-377.3838
eV
Electronic Structure
Indirect band gap
2.2839
eV
Direct band gap
2.2839
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB
Additional Information
Prototype ID
A5B6C7D12E13_0_spg219
Decomposition
NaInS2 H2O In2S3
Computed at
2025-01-02 13:01:38
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: agm006285076).
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 agm006285076
data_agm006285076
_cell_length_a 13.04185
_cell_length_b 13.04185
_cell_length_c 13.04185
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 1568.56437
_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 0.64388 0.64388 0.64388 1.00000
Na2 Na 0.64388 0.64388 0.06837 1.00000
Na3 Na 0.64388 0.06837 0.64388 1.00000
Na4 Na 0.06837 0.64388 0.64388 1.00000
Na5 Na 0.14388 0.56837 0.14388 1.00000
Na6 Na 0.14388 0.14388 0.56837 1.00000
Na7 Na 0.14388 0.14388 0.14388 1.00000
Na8 Na 0.56837 0.14388 0.14388 1.00000
Na9 Na 0.75000 0.75000 0.75000 1.00000
Na10 Na 0.25000 0.25000 0.25000 1.00000
In1 In 0.75000 0.75000 0.25000 1.00000
In2 In 0.25000 0.75000 0.75000 1.00000
In3 In 0.75000 0.25000 0.75000 1.00000
In4 In 0.75000 0.25000 0.25000 1.00000
In5 In 0.25000 0.75000 0.25000 1.00000
In6 In 0.25000 0.25000 0.75000 1.00000
In7 In 0.41853 0.74440 0.41853 1.00000
In8 In 0.41853 0.41853 0.74440 1.00000
In9 In 0.74440 0.41853 0.41853 1.00000
In10 In 0.41853 0.41853 0.41853 1.00000
In11 In 0.91853 0.91853 0.91853 1.00000
In12 In 0.91853 0.91853 0.24440 1.00000
In13 In 0.24440 0.91853 0.91853 1.00000
In14 In 0.91853 0.24440 0.91853 1.00000
H1 H 0.64346 0.92816 0.52660 1.00000
H2 H 0.52660 0.64346 0.92816 1.00000
H3 H 0.92816 0.52660 0.64346 1.00000
H4 H 0.92816 0.64346 0.90177 1.00000
H5 H 0.64346 0.52660 0.90177 1.00000
H6 H 0.52660 0.92816 0.90177 1.00000
H7 H 0.52660 0.90177 0.64346 1.00000
H8 H 0.92816 0.90177 0.52660 1.00000
H9 H 0.64346 0.90177 0.92816 1.00000
H10 H 0.90177 0.52660 0.92816 1.00000
H11 H 0.90177 0.92816 0.64346 1.00000
H12 H 0.90177 0.64346 0.52660 1.00000
H13 H 0.14346 0.40177 0.02660 1.00000
H14 H 0.02660 0.40177 0.42816 1.00000
H15 H 0.42816 0.40177 0.14346 1.00000
H16 H 0.42816 0.02660 0.40177 1.00000
H17 H 0.14346 0.42816 0.40177 1.00000
H18 H 0.02660 0.14346 0.40177 1.00000
H19 H 0.02660 0.42816 0.14346 1.00000
H20 H 0.42816 0.14346 0.02660 1.00000
H21 H 0.14346 0.02660 0.42816 1.00000
H22 H 0.40177 0.14346 0.42816 1.00000
H23 H 0.40177 0.02660 0.14346 1.00000
H24 H 0.40177 0.42816 0.02660 1.00000
S1 S 0.55989 0.80837 0.42789 1.00000
S2 S 0.42789 0.55989 0.80837 1.00000
S3 S 0.80837 0.42789 0.55989 1.00000
S4 S 0.80837 0.55989 0.20385 1.00000
S5 S 0.55989 0.42789 0.20385 1.00000
S6 S 0.42789 0.80837 0.20385 1.00000
S7 S 0.42789 0.20385 0.55989 1.00000
S8 S 0.80837 0.20385 0.42789 1.00000
S9 S 0.55989 0.20385 0.80837 1.00000
S10 S 0.20385 0.42789 0.80837 1.00000
S11 S 0.20385 0.80837 0.55989 1.00000
S12 S 0.20385 0.55989 0.42789 1.00000
S13 S 0.05989 0.70385 0.92789 1.00000
S14 S 0.92789 0.70385 0.30837 1.00000
S15 S 0.30837 0.70385 0.05989 1.00000
S16 S 0.30837 0.92789 0.70385 1.00000
S17 S 0.05989 0.30837 0.70385 1.00000
S18 S 0.92789 0.05989 0.70385 1.00000
S19 S 0.92789 0.30837 0.05989 1.00000
S20 S 0.30837 0.05989 0.92789 1.00000
S21 S 0.05989 0.92789 0.30837 1.00000
S22 S 0.70385 0.05989 0.30837 1.00000
S23 S 0.70385 0.92789 0.05989 1.00000
S24 S 0.70385 0.30837 0.92789 1.00000
S25 S 0.50000 0.50000 0.50000 1.00000
S26 S 0.00000 0.00000 0.00000 1.00000
O1 O 0.61808 0.88192 0.61808 1.00000
O2 O 0.61808 0.61808 0.88192 1.00000
O3 O 0.88192 0.61808 0.61808 1.00000
O4 O 0.88192 0.61808 0.88192 1.00000
O5 O 0.61808 0.88192 0.88192 1.00000
O6 O 0.88192 0.88192 0.61808 1.00000
O7 O 0.11808 0.38192 0.11808 1.00000
O8 O 0.11808 0.38192 0.38192 1.00000
O9 O 0.38192 0.38192 0.11808 1.00000
O10 O 0.38192 0.11808 0.38192 1.00000
O11 O 0.11808 0.11808 0.38192 1.00000
O12 O 0.38192 0.11808 0.11808 1.00000
