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Na5TiSe5

Alexandria ALEX

Alex-ID: agm003672589 · Space group: C2/m (#12)

Basic Information

Formula
Na5TiSe5
Alex-ID
agm003672589
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
292.05
ų
Cell a
5.5756
Å
Cell b
7.3560
Å
Cell c
8.1094
Å
α angle
106.99
°
β angle
90.00
°
γ angle
112.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5TiSe5
Na
5.00 · 45.5%
Ti
1.00 · 9.1%
Se
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1570
eV/atom
Formation energy
-0.9263
eV/atom
Corrected total energy
-42.1328
eV
Raw total energy
-42.1328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
11.1231
Total magnetisation
0.5644
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

Na4TiSe4 NaSe

Computed at

2022-04-09 15:05:29.856448

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: agm003672589).

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 agm003672589
data_agm003672589
_cell_length_a     5.57563
_cell_length_b     7.35597
_cell_length_c     8.10943
_cell_angle_alpha  106.98832
_cell_angle_beta   90.00000
_cell_angle_gamma  112.27091
_cell_volume       292.04625
_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 0.69793 0.39585 0.32067 1.00000
  Na2 Na 0.68102 0.36204 0.85814 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  Na4 Na 0.31898 0.63796 0.14186 1.00000
  Na5 Na 0.30207 0.60415 0.67933 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.86563 0.73126 0.15826 1.00000
  Se2 Se 0.85426 0.70852 0.70134 1.00000
  Se3 Se 0.50000 0.00000 0.00000 1.00000
  Se4 Se 0.14574 0.29148 0.29866 1.00000
  Se5 Se 0.13437 0.26874 0.84174 1.00000
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