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LiMg9S10

Alexandria ALEX

Alex-ID: agm008317536 · Space group: P-1 (#2)

Basic Information

Formula
LiMg9S10
Alex-ID
agm008317536
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
355.69
ų
Cell a
6.4030
Å
Cell b
7.3681
Å
Cell c
8.2550
Å
α angle
102.84
°
β angle
97.44
°
γ angle
106.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMg9S10
Li
1.00 · 5.0%
Mg
9.00 · 45.0%
S
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0415
eV/atom
Formation energy
-1.6784
eV/atom
Corrected total energy
-91.1081
eV
Raw total energy
-84.4735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2162
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB9C10_9_spg2

Decomposition

MgS2 Li2S MgS

Computed at

2024-03-06 14:46:58.226914

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: agm008317536).

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 agm008317536
data_agm008317536
_cell_length_a     6.40301
_cell_length_b     7.36813
_cell_length_c     8.25499
_cell_angle_alpha  102.83647
_cell_angle_beta   97.43852
_cell_angle_gamma  106.76379
_cell_volume       355.68631
_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
  Li1 Li 0.00000 0.50000 0.00000 1.00000
  Mg1 Mg 0.80180 0.59840 0.60135 1.00000
  Mg2 Mg 0.60066 0.20139 0.19759 1.00000
  Mg3 Mg 0.39934 0.79861 0.80241 1.00000
  Mg4 Mg 0.59908 0.69693 0.19698 1.00000
  Mg5 Mg 0.19820 0.40160 0.39865 1.00000
  Mg6 Mg 0.40092 0.30307 0.80302 1.00000
  Mg7 Mg 0.00000 0.00000 0.00000 1.00000
  Mg8 Mg 0.19841 0.89607 0.39654 1.00000
  Mg9 Mg 0.80159 0.10393 0.60346 1.00000
  S1 S 0.69775 0.65175 0.89854 1.00000
  S2 S 0.49891 0.24898 0.50089 1.00000
  S3 S 0.69673 0.14568 0.89785 1.00000
  S4 S 0.30327 0.85432 0.10215 1.00000
  S5 S 0.50109 0.75102 0.49911 1.00000
  S6 S 0.10214 0.44897 0.69567 1.00000
  S7 S 0.30225 0.34825 0.10146 1.00000
  S8 S 0.89956 0.04930 0.30031 1.00000
  S9 S 0.10044 0.95070 0.69969 1.00000
  S10 S 0.89786 0.55103 0.30433 1.00000
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