Mg9(In13S24)2
Alexandria ALEXAlex-ID: agm005283218 · Space group: Cm (#8)
Basic Information
Formula
Mg9(In13S24)2
Alex-ID
agm005283218
Elements
3
Sites
83
Space group
Cm (#8)
Crystal system
monoclinic
Volume
1,923.91
ų
Cell a
7.6777
Å
Cell b
7.6777
Å
Cell c
37.5709
Å
α angle
90.02
°
β angle
90.02
°
γ angle
60.31
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Mg9(In13S24)2
Mg
9.00 · 10.8%
In
26.00 · 31.3%
S
48.00 · 57.8%
Energy & Stability
Energy above hull
0.0080
eV/atom
Formation energy
-1.1222
eV/atom
Corrected total energy
-377.6241
eV
Raw total energy
-345.7780
eV
Electronic Structure
Indirect band gap
0.3468
eV
Direct band gap
0.3468
eV
DOS at Fermi level
1.4875
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A9B26C48_0_spg8
Decomposition
Mg(InS2)2 In2S3
Computed at
2023-05-01 04:38:09.941636
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: agm005283218).
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 agm005283218
data_agm005283218
_cell_length_a 7.67772
_cell_length_b 7.67772
_cell_length_c 37.57088
_cell_angle_alpha 90.01735
_cell_angle_beta 90.01735
_cell_angle_gamma 60.30791
_cell_volume 1923.91242
_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
Mg1 Mg 0.16454 0.16454 0.83268 1.00000
Mg2 Mg 0.83315 0.83315 0.66637 1.00000
Mg3 Mg 0.99925 0.99925 0.74951 1.00000
Mg4 Mg 0.49933 0.49933 0.50015 1.00000
Mg5 Mg 0.66630 0.66630 0.58348 1.00000
Mg6 Mg 0.16581 0.16581 0.33383 1.00000
Mg7 Mg 0.33297 0.33297 0.41694 1.00000
Mg8 Mg 0.83515 0.83515 0.16803 1.00000
Mg9 Mg 0.99986 0.99986 0.25094 1.00000
In1 In 0.49964 0.49964 0.99129 1.00000
In2 In 0.50522 0.50522 0.80793 1.00000
In3 In 0.81975 0.33985 0.91752 1.00000
In4 In 0.33985 0.81975 0.91752 1.00000
In5 In 0.17310 0.17310 0.64426 1.00000
In6 In 0.50095 0.99931 0.74957 1.00000
In7 In 0.99931 0.50095 0.74957 1.00000
In8 In 0.33915 0.33915 0.91763 1.00000
In9 In 0.83150 0.83150 0.85675 1.00000
In10 In 0.83979 0.83979 0.47814 1.00000
In11 In 0.66655 0.16678 0.58346 1.00000
In12 In 0.49361 0.49361 0.68898 1.00000
In13 In 0.83388 0.33304 0.41745 1.00000
In14 In 0.50664 0.50664 0.31218 1.00000
In15 In 0.16678 0.66655 0.58346 1.00000
In16 In 0.33304 0.83388 0.41745 1.00000
In17 In 0.16024 0.16024 0.52300 1.00000
In18 In 0.50119 0.00009 0.25151 1.00000
In19 In 0.16837 0.16837 0.14723 1.00000
In20 In 0.00009 0.50119 0.25151 1.00000
In21 In 0.82712 0.82712 0.35697 1.00000
In22 In 0.67147 0.15747 0.08277 1.00000
In23 In 0.49551 0.49551 0.18993 1.00000
In24 In 0.15747 0.67147 0.08277 1.00000
In25 In 0.67107 0.67107 0.08276 1.00000
In26 In 0.16628 0.16628 0.02031 1.00000
S1 S 0.66134 0.17497 0.95543 1.00000
S2 S 0.17497 0.66134 0.95543 1.00000
S3 S 0.49999 0.49999 0.87448 1.00000
S4 S 0.66259 0.66259 0.95540 1.00000
S5 S 0.01310 0.01310 0.87567 1.00000
S6 S 0.31508 0.86245 0.78893 1.00000
S7 S 0.46952 0.01467 0.87544 1.00000
S8 S 0.86245 0.31508 0.78893 1.00000
S9 S 0.16570 0.16570 0.95437 1.00000
S10 S 0.16454 0.16454 0.71117 1.00000
S11 S 0.32149 0.32149 0.79002 1.00000
S12 S 0.01467 0.46952 0.87544 1.00000
S13 S 0.67689 0.67689 0.70819 1.00000
S14 S 0.98271 0.52814 0.62320 1.00000
S15 S 0.13786 0.68387 0.70911 1.00000
S16 S 0.52814 0.98271 0.62320 1.00000
S17 S 0.83516 0.83516 0.78808 1.00000
S18 S 0.83102 0.83102 0.54524 1.00000
S19 S 0.98984 0.98984 0.62413 1.00000
S20 S 0.68387 0.13786 0.70911 1.00000
S21 S 0.64912 0.19446 0.45698 1.00000
S22 S 0.34345 0.34345 0.54207 1.00000
S23 S 0.19446 0.64912 0.45698 1.00000
S24 S 0.80425 0.35054 0.54292 1.00000
S25 S 0.50201 0.50201 0.62122 1.00000
S26 S 0.49801 0.49801 0.37927 1.00000
S27 S 0.65654 0.65654 0.45807 1.00000
S28 S 0.35054 0.80425 0.54292 1.00000
S29 S 0.31649 0.86068 0.29095 1.00000
S30 S 0.01022 0.01022 0.37594 1.00000
S31 S 0.47091 0.01692 0.37667 1.00000
S32 S 0.86068 0.31649 0.29095 1.00000
S33 S 0.16893 0.16893 0.45509 1.00000
S34 S 0.16468 0.16468 0.21411 1.00000
S35 S 0.32351 0.32351 0.29213 1.00000
S36 S 0.01692 0.47091 0.37667 1.00000
S37 S 0.67803 0.67803 0.20969 1.00000
S38 S 0.98823 0.52329 0.12604 1.00000
S39 S 0.13993 0.68302 0.21053 1.00000
S40 S 0.83607 0.83607 0.28893 1.00000
S41 S 0.52329 0.98823 0.12604 1.00000
S42 S 0.83350 0.83350 0.04657 1.00000
S43 S 0.99002 0.99002 0.12584 1.00000
S44 S 0.68302 0.13993 0.21053 1.00000
S45 S 0.34607 0.34607 0.04268 1.00000
S46 S 0.80732 0.34650 0.04252 1.00000
S47 S 0.49949 0.49949 0.12123 1.00000
S48 S 0.34650 0.80732 0.04252 1.00000
