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Ti2Mn2NiS6

Alexandria ALEX

Alex-ID: agm004580324 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ti2Mn2NiS6
Alex-ID
agm004580324
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
184.90
ų
Cell a
6.0762
Å
Cell b
6.0762
Å
Cell c
6.1854
Å
α angle
99.51
°
β angle
99.51
°
γ angle
120.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Mn2NiS6
Ti
2.00 · 18.2%
Mn
2.00 · 18.2%
Ni
1.00 · 9.1%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1363
eV/atom
Formation energy
-1.1845
eV/atom
Corrected total energy
-77.7073
eV
Raw total energy
-73.7265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
5.1289
Total magnetisation
6.1739
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Ti2MnS4 MnS MnNi3S4

Computed at

2022-06-25 22:46:35.448698

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: agm004580324).

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 agm004580324
data_agm004580324
_cell_length_a     6.07623
_cell_length_b     6.07623
_cell_length_c     6.18542
_cell_angle_alpha  99.50609
_cell_angle_beta   99.50609
_cell_angle_gamma  120.78719
_cell_volume       184.89939
_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
  Ti1 Ti 0.32871 0.67129 0.50000 1.00000
  Ti2 Ti 0.67129 0.32871 0.50000 1.00000
  Mn1 Mn 0.83289 0.16711 0.00000 1.00000
  Mn2 Mn 0.16711 0.83289 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  S1 S 0.76317 0.76317 0.73097 1.00000
  S2 S 0.08378 0.41428 0.74714 1.00000
  S3 S 0.23683 0.23683 0.26903 1.00000
  S4 S 0.41428 0.08378 0.74714 1.00000
  S5 S 0.91622 0.58572 0.25286 1.00000
  S6 S 0.58572 0.91622 0.25286 1.00000
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