Na5(TiSe3)2

Alexandria ALEX

Alex-ID: agm005648047 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Na5(TiSe3)2

Alex-ID

agm005648047

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

723.53

Å³

Cell a

7.2634

Cell b

7.2634

Cell c

15.7781

α angle

79.32

β angle

79.32

γ angle

62.93

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na5(TiSe3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0167

eV/atom

Formation energy

-1.1339

eV/atom

Corrected total energy

-116.1391

Raw total energy

-116.1391

Electronic Structure

Indirect band gap

0.8040

Direct band gap

0.8116

DOS at Fermi level

-0.4114

Total magnetisation

2.0000

μB

Additional Information

Prototype ID

A2B5C6_4_spg15

Decomposition

Na4TiSe4 Ti3Se4

Computed at

2023-06-20 05:30:44.975867

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: agm005648047).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005648047
data_agm005648047
_cell_length_a     7.26340
_cell_length_b     7.26340
_cell_length_c     15.77809
_cell_angle_alpha  79.32180
_cell_angle_beta   79.32180
_cell_angle_gamma  62.93266
_cell_volume       723.53128
_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 0.70198 0.22670 0.00324 1.00000
  Na2 Na 0.77330 0.29802 0.49676 1.00000
  Na3 Na 0.29802 0.77330 0.99676 1.00000
  Na4 Na 0.22670 0.70198 0.50324 1.00000
  Na5 Na 0.69208 0.98682 0.73665 1.00000
  Na6 Na 0.01318 0.30792 0.76335 1.00000
  Na7 Na 0.30792 0.01318 0.26335 1.00000
  Na8 Na 0.98682 0.69208 0.23665 1.00000
  Na9 Na 0.31808 0.68192 0.75000 1.00000
  Na10 Na 0.68192 0.31808 0.25000 1.00000
  Ti1 Ti 0.34152 0.11244 0.57237 1.00000
  Ti2 Ti 0.88756 0.65848 0.92763 1.00000
  Ti3 Ti 0.65848 0.88756 0.42763 1.00000
  Ti4 Ti 0.11244 0.34152 0.07237 1.00000
  Se1 Se 0.04835 0.04295 0.62742 1.00000
  Se2 Se 0.95705 0.95165 0.87258 1.00000
  Se3 Se 0.95165 0.95705 0.37258 1.00000
  Se4 Se 0.04295 0.04835 0.12742 1.00000
  Se5 Se 0.37266 0.35757 0.64598 1.00000
  Se6 Se 0.64243 0.62734 0.85402 1.00000
  Se7 Se 0.62734 0.64243 0.35402 1.00000
  Se8 Se 0.35757 0.37266 0.14598 1.00000
  Se9 Se 0.65449 0.77484 0.58493 1.00000
  Se10 Se 0.22516 0.34551 0.91507 1.00000
  Se11 Se 0.34551 0.22516 0.41507 1.00000
  Se12 Se 0.77484 0.65449 0.08493 1.00000

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