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Mg2Ti2MnS6

Alexandria ALEX

Alex-ID: agm004580429 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Mg2Ti2MnS6
Alex-ID
agm004580429
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
199.47
ų
Cell a
6.1845
Å
Cell b
6.1845
Å
Cell c
6.3720
Å
α angle
98.70
°
β angle
98.70
°
γ angle
120.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Ti2MnS6
Mg
2.00 · 18.2%
Ti
2.00 · 18.2%
Mn
1.00 · 9.1%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0935
eV/atom
Formation energy
-1.5564
eV/atom
Corrected total energy
-70.0336
eV
Raw total energy
-66.0528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
3.4350
Total magnetisation
2.9968
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Ti2MnS4 MgS

Computed at

2022-06-24 03:36:37.681631

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: agm004580429).

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 agm004580429
data_agm004580429
_cell_length_a     6.18452
_cell_length_b     6.18452
_cell_length_c     6.37202
_cell_angle_alpha  98.69785
_cell_angle_beta   98.69785
_cell_angle_gamma  120.72583
_cell_volume       199.46916
_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 0.83132 0.16868 0.00000 1.00000
  Mg2 Mg 0.16868 0.83132 0.00000 1.00000
  Ti1 Ti 0.34545 0.65455 0.50000 1.00000
  Ti2 Ti 0.65455 0.34545 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  S1 S 0.74607 0.74607 0.74489 1.00000
  S2 S 0.06722 0.41666 0.73457 1.00000
  S3 S 0.25393 0.25393 0.25511 1.00000
  S4 S 0.41666 0.06722 0.73457 1.00000
  S5 S 0.93278 0.58334 0.26543 1.00000
  S6 S 0.58334 0.93278 0.26543 1.00000
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