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MgS9

Alexandria ALEX

Alex-ID: agm012773141 · Space group: P1 (#1)

Basic Information

Formula
MgS9
Alex-ID
agm012773141
Elements
2
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
572.24
ų
Cell a
7.7296
Å
Cell b
11.1774
Å
Cell c
7.5177
Å
α angle
74.10
°
β angle
103.61
°
γ angle
112.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgS9
Mg
2.00 · 10.0%
S
18.00 · 90.0%

Energy & Stability

Energy above hull
0.0641
eV/atom
Formation energy
-0.7326
eV/atom
Corrected total energy
-92.1363
eV
Raw total energy
-80.1940
eV

Electronic Structure

Indirect band gap
1.3194
eV
Direct band gap
1.3375
eV
DOS at Fermi level
-0.0012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB9_188_spg1

Decomposition

MgS2 MgS18

Computed at

2025-02-13 12:50:42.622249

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: agm012773141).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm012773141
data_agm012773141
_cell_length_a     7.72959
_cell_length_b     11.17741
_cell_length_c     7.51771
_cell_angle_alpha  74.10188
_cell_angle_beta   103.60980
_cell_angle_gamma  112.13301
_cell_volume       572.23554
_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 0.30918 0.10621 0.95450 1.00000
  Mg2 Mg 0.70128 0.98964 0.29888 1.00000
  S1 S 0.00476 0.48700 0.03774 1.00000
  S2 S 0.61557 0.64966 0.63156 1.00000
  S3 S 0.35010 0.13150 0.40296 1.00000
  S4 S 0.61153 0.94658 0.76327 1.00000
  S5 S 0.99850 0.60960 0.39625 1.00000
  S6 S 0.31561 0.35547 0.77562 1.00000
  S7 S 0.55690 0.17581 0.23606 1.00000
  S8 S 0.59311 0.04830 0.94895 1.00000
  S9 S 0.55809 0.46039 0.62999 1.00000
  S10 S 0.05982 0.47105 0.33012 1.00000
  S11 S 0.10278 0.09827 0.20496 1.00000
  S12 S 0.06866 0.97878 0.73812 1.00000
  S13 S 0.93548 0.90267 0.25736 1.00000
  S14 S 0.85233 0.05557 0.63344 1.00000
  S15 S 0.26191 0.57794 0.94652 1.00000
  S16 S 0.46440 0.73422 0.37276 1.00000
  S17 S 0.38924 0.43535 0.00989 1.00000
  S18 S 0.25074 0.78599 0.40173 1.00000
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