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Mg3Al3S8

Alexandria ALEX

Alex-ID: agm009702147 · Space group: R-3m (#166)

Basic Information

Formula
Mg3Al3S8
Alex-ID
agm009702147
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
275.73
ų
Cell a
7.3767
Å
Cell b
7.3767
Å
Cell c
7.3767
Å
α angle
58.75
°
β angle
58.75
°
γ angle
58.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Al3S8
Mg
3.00 · 21.4%
Al
3.00 · 21.4%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0990
eV/atom
Formation energy
-1.4813
eV/atom
Corrected total energy
-69.7787
eV
Raw total energy
-64.4710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7914
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

A3B3C8_49_spg166

Decomposition

MgS2 Mg(AlS2)2 MgS

Computed at

2024-03-28 22:23:32

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: agm009702147).

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 agm009702147
data_agm009702147
_cell_length_a     7.37665
_cell_length_b     7.37665
_cell_length_c     7.37665
_cell_angle_alpha  58.74957
_cell_angle_beta   58.74957
_cell_angle_gamma  58.74957
_cell_volume       275.72543
_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 0.62460 0.62460 0.62460 1.00000
  Mg2 Mg 0.37540 0.37540 0.37540 1.00000
  Mg3 Mg 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Al3 Al 0.00000 0.50000 0.00000 1.00000
  S1 S 0.23960 0.23960 0.23960 1.00000
  S2 S 0.78531 0.24656 0.24656 1.00000
  S3 S 0.24656 0.24656 0.78531 1.00000
  S4 S 0.24656 0.78531 0.24656 1.00000
  S5 S 0.76040 0.76040 0.76040 1.00000
  S6 S 0.21469 0.75344 0.75344 1.00000
  S7 S 0.75344 0.75344 0.21469 1.00000
  S8 S 0.75344 0.21469 0.75344 1.00000
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