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LiMgSCl

Alexandria ALEX

Alex-ID: agm005208570 · Space group: P-6m2 (#187)

Basic Information

Formula
LiMgSCl
Alex-ID
agm005208570
Elements
4
Sites
4
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
84.06
ų
Cell a
4.2457
Å
Cell b
4.2422
Å
Cell c
5.3909
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMgSCl
Li
1.00 · 25.0%
Mg
1.00 · 25.0%
S
1.00 · 25.0%
Cl
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0695
eV/atom
Formation energy
-1.8754
eV/atom
Corrected total energy
-16.3915
eV
Raw total energy
-15.7280
eV

Electronic Structure

Indirect band gap
3.4817
eV
Direct band gap
3.4817
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_13_spg156

Decomposition

LiCl MgS

Computed at

2022-07-10 13:38:39.344680

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: agm005208570).

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 agm005208570
data_agm005208570
_cell_length_a     4.24566
_cell_length_b     4.24222
_cell_length_c     5.39086
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.02679
_cell_volume       84.06383
_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 0.17013 0.34026 0.50000 1.00000
  Mg1 Mg 0.83618 0.67235 0.00000 1.00000
  S1 S 0.16968 0.33936 0.00000 1.00000
  Cl1 Cl 0.83638 0.67275 0.50000 1.00000
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