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Ti(NbSe2)2

Alexandria ALEX

Alex-ID: agm003258262 · Space group: C2/m (#12)

Basic Information

Formula
Ti(NbSe2)2
Alex-ID
agm003258262
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
141.24
ų
Cell a
7.2054
Å
Cell b
7.2054
Å
Cell c
6.3886
Å
α angle
65.82
°
β angle
65.82
°
γ angle
28.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(NbSe2)2
Ti
1.00 · 14.3%
Nb
2.00 · 28.6%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0307
eV/atom
Formation energy
-0.9607
eV/atom
Corrected total energy
-48.7217
eV
Raw total energy
-48.7217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
3.7573
Total magnetisation
1.1213
μB

Additional Information

Prototype ID

AB2C4_22_spg12

Decomposition

Ti3Se4 Nb3Se4

Computed at

2021-12-03 06:41:48.161069

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: agm003258262).

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 agm003258262
data_agm003258262
_cell_length_a     7.20544
_cell_length_b     7.20544
_cell_length_c     6.38856
_cell_angle_alpha  65.82218
_cell_angle_beta   65.82218
_cell_angle_gamma  28.01655
_cell_volume       141.23907
_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 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.25657 0.25657 0.67768 1.00000
  Nb2 Nb 0.74343 0.74343 0.32232 1.00000
  Se1 Se 0.89853 0.89853 0.44446 1.00000
  Se2 Se 0.10147 0.10147 0.55554 1.00000
  Se3 Se 0.63707 0.63707 0.02547 1.00000
  Se4 Se 0.36293 0.36293 0.97453 1.00000
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