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Mg2Ti3NiS8

Alexandria ALEX

Alex-ID: agm005246775 · Space group: R-3m (#166)

Basic Information

Formula
Mg2Ti3NiS8
Alex-ID
agm005246775
Elements
4
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
270.71
ų
Cell a
7.3334
Å
Cell b
7.3334
Å
Cell c
7.3334
Å
α angle
58.72
°
β angle
58.72
°
γ angle
58.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Ti3NiS8
Mg
2.00 · 14.3%
Ti
3.00 · 21.4%
Ni
1.00 · 7.1%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1279
eV/atom
Formation energy
-1.5159
eV/atom
Corrected total energy
-86.9001
eV
Raw total energy
-81.5924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7417
Total magnetisation
0.6943
μB

Additional Information

Prototype ID

AB2C3D8_187_spg160

Decomposition

Ti3NiS6 MgS

Computed at

2023-05-06 17:03:59.148774

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: agm005246775).

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 agm005246775
data_agm005246775
_cell_length_a     7.33338
_cell_length_b     7.33338
_cell_length_c     7.33338
_cell_angle_alpha  58.71924
_cell_angle_beta   58.71924
_cell_angle_gamma  58.71924
_cell_volume       270.70681
_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 0.12203 0.12203 0.12203 1.00000
  Mg2 Mg 0.87797 0.87797 0.87797 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.00000 0.50000 0.50000 1.00000
  Ti3 Ti 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  S1 S 0.25720 0.25720 0.25720 1.00000
  S2 S 0.73569 0.73569 0.28752 1.00000
  S3 S 0.73569 0.28752 0.73569 1.00000
  S4 S 0.28752 0.73569 0.73569 1.00000
  S5 S 0.26431 0.71248 0.26431 1.00000
  S6 S 0.71248 0.26431 0.26431 1.00000
  S7 S 0.74280 0.74280 0.74280 1.00000
  S8 S 0.26431 0.26431 0.71248 1.00000
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