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Na2Ti(SbSe3)2

Alexandria ALEX

Alex-ID: agm004580217 · Space group: C2/m (#12)

Basic Information

Formula
Na2Ti(SbSe3)2
Alex-ID
agm004580217
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
295.05
ų
Cell a
6.9193
Å
Cell b
6.9193
Å
Cell c
7.4773
Å
α angle
99.74
°
β angle
99.74
°
γ angle
119.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Ti(SbSe3)2
Na
2.00 · 18.2%
Ti
1.00 · 9.1%
Sb
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0131
eV/atom
Formation energy
-0.7628
eV/atom
Corrected total energy
-48.1119
eV
Raw total energy
-48.1119
eV

Electronic Structure

Indirect band gap
0.4499
eV
Direct band gap
0.5006
eV
DOS at Fermi level
-0.1778
Total magnetisation
0.0809
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

NaSbSe2 TiSe2

Computed at

2022-06-24 04:46:36.680415

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: agm004580217).

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 agm004580217
data_agm004580217
_cell_length_a     6.91930
_cell_length_b     6.91930
_cell_length_c     7.47729
_cell_angle_alpha  99.74158
_cell_angle_beta   99.74158
_cell_angle_gamma  119.04003
_cell_volume       295.05473
_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
  Na1 Na 0.82539 0.17461 0.00000 1.00000
  Na2 Na 0.17461 0.82539 0.00000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.33041 0.66959 0.50000 1.00000
  Sb2 Sb 0.66959 0.33041 0.50000 1.00000
  Se1 Se 0.77698 0.77698 0.71350 1.00000
  Se2 Se 0.07744 0.38567 0.71714 1.00000
  Se3 Se 0.22302 0.22302 0.28650 1.00000
  Se4 Se 0.38567 0.07744 0.71714 1.00000
  Se5 Se 0.92256 0.61433 0.28286 1.00000
  Se6 Se 0.61433 0.92256 0.28286 1.00000
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