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LaMg2Mo3S8

Alexandria ALEX

Alex-ID: agm005275903 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LaMg2Mo3S8
Alex-ID
agm005275903
Elements
4
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
310.74
ų
Cell a
7.6205
Å
Cell b
7.6205
Å
Cell c
7.6205
Å
α angle
59.69
°
β angle
59.69
°
γ angle
59.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaMg2Mo3S8
La
1.00 · 7.1%
Mg
2.00 · 14.3%
Mo
3.00 · 21.4%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.3446
eV/atom
Formation energy
-1.2649
eV/atom
Corrected total energy
-91.3388
eV
Raw total energy
-86.0311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0200
eV
DOS at Fermi level
3.1750
Total magnetisation
8.6389
μB

Additional Information

Prototype ID

AB2C3D8_5_spg160

Decomposition

La(Mo3S4)2 La2S3 MgS MoS2

Computed at

2023-05-06 16:53:12.799993

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: agm005275903).

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 agm005275903
data_agm005275903
_cell_length_a     7.62046
_cell_length_b     7.62046
_cell_length_c     7.62046
_cell_angle_alpha  59.69326
_cell_angle_beta   59.69326
_cell_angle_gamma  59.69326
_cell_volume       310.73674
_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
  La1 La 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.87722 0.87722 0.87722 1.00000
  Mg2 Mg 0.12278 0.12278 0.12278 1.00000
  Mo1 Mo 0.00000 0.50000 0.50000 1.00000
  Mo2 Mo 0.50000 0.50000 0.00000 1.00000
  Mo3 Mo 0.50000 0.00000 0.50000 1.00000
  S1 S 0.73922 0.73922 0.73922 1.00000
  S2 S 0.72734 0.23952 0.23952 1.00000
  S3 S 0.23952 0.72734 0.23952 1.00000
  S4 S 0.23952 0.23952 0.72734 1.00000
  S5 S 0.76048 0.27266 0.76048 1.00000
  S6 S 0.76048 0.76048 0.27266 1.00000
  S7 S 0.26078 0.26078 0.26078 1.00000
  S8 S 0.27266 0.76048 0.76048 1.00000
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