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Ti2Mn3SnN6

Alexandria ALEX

Alex-ID: agm034607259 · Space group: C2/m (#12)

Basic Information

Formula
Ti2Mn3SnN6
Alex-ID
agm034607259
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
124.54
ų
Cell a
7.5259
Å
Cell b
7.5259
Å
Cell c
5.8109
Å
α angle
79.89
°
β angle
79.89
°
γ angle
22.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Mn3SnN6
Ti
2.00 · 16.7%
Mn
3.00 · 25.0%
Sn
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2417
eV/atom
Formation energy
-0.6535
eV/atom
Corrected total energy
-102.8584
eV
Raw total energy
-102.8584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
3.7413
Total magnetisation
9.4190
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ti6MnN8 MnN Sn SnN

Computed at

2024-10-15 13:10:14.767114

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: agm034607259).

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 agm034607259
data_agm034607259
_cell_length_a     7.52591
_cell_length_b     7.52591
_cell_length_c     5.81088
_cell_angle_alpha  79.89443
_cell_angle_beta   79.89443
_cell_angle_gamma  22.61895
_cell_volume       124.53830
_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 0.17659 0.17659 0.66158 1.00000
  Ti2 Ti 0.82341 0.82341 0.33842 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.18458 0.18458 0.16489 1.00000
  Mn3 Mn 0.81542 0.81542 0.83511 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  N1 N 0.65843 0.65843 0.93450 1.00000
  N2 N 0.32299 0.32299 0.59214 1.00000
  N3 N 0.34157 0.34157 0.06550 1.00000
  N4 N 0.97752 0.97752 0.27970 1.00000
  N5 N 0.02248 0.02248 0.72030 1.00000
  N6 N 0.67701 0.67701 0.40786 1.00000
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