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Ti7(SbN)2

Alexandria ALEX

Alex-ID: agm003317652 · Space group: C2/m (#12)

Basic Information

Formula
Ti7(SbN)2
Alex-ID
agm003317652
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.67
ų
Cell a
5.6016
Å
Cell b
5.8917
Å
Cell c
5.8917
Å
α angle
67.23
°
β angle
93.96
°
γ angle
93.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti7(SbN)2
Ti
7.00 · 63.6%
Sb
2.00 · 18.2%
N
2.00 · 18.2%

Energy & Stability

Energy above hull
0.3366
eV/atom
Formation energy
-0.6813
eV/atom
Corrected total energy
-86.9089
eV
Raw total energy
-86.9089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
7.7134
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C7_302_spg12

Decomposition

Ti3SbN Ti2N Ti5Sb3

Computed at

2022-01-22 11:28:28.208455

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: agm003317652).

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 agm003317652
data_agm003317652
_cell_length_a     5.60159
_cell_length_b     5.89171
_cell_length_c     5.89171
_cell_angle_alpha  67.22936
_cell_angle_beta   93.95574
_cell_angle_gamma  93.95574
_cell_volume       178.67307
_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 0.71961 0.94172 0.49245 1.00000
  Ti2 Ti 0.28039 0.50755 0.05828 1.00000
  Ti3 Ti 0.28039 0.05828 0.50755 1.00000
  Ti4 Ti 0.71961 0.49245 0.94172 1.00000
  Ti5 Ti 0.50000 0.00000 0.00000 1.00000
  Ti6 Ti 0.33270 0.57418 0.57418 1.00000
  Ti7 Ti 0.66730 0.42582 0.42582 1.00000
  Sb1 Sb 0.00000 0.21550 0.78450 1.00000
  Sb2 Sb 1.00000 0.78450 0.21550 1.00000
  N1 N 0.52019 0.22031 0.22031 1.00000
  N2 N 0.47981 0.77969 0.77969 1.00000
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