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Na4TiSe4

Alexandria ALEX

Alex-ID: agm002224909 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula
Na4TiSe4
Alex-ID
agm002224909
Elements
3
Sites
9
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
286.77
ų
Cell a
6.8869
Å
Cell b
6.8869
Å
Cell c
7.7741
Å
α angle
116.39
°
β angle
116.39
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4TiSe4
Na
4.00 · 44.4%
Se
4.00 · 44.4%
Ti
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0383
eV/atom
Formation energy
-1.1020
eV/atom
Corrected total energy
-37.0513
eV
Raw total energy
-37.0513
eV

Electronic Structure

Indirect band gap
2.0035
eV
Direct band gap
2.1544
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_0_spg121

Decomposition

Na4TiSe4

Computed at

2018-07-08 05:24:33

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: agm002224909).

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 agm002224909
data_agm002224909
_cell_length_a     6.88685
_cell_length_b     6.88685
_cell_length_c     7.77408
_cell_angle_alpha  116.39133
_cell_angle_beta   116.39134
_cell_angle_gamma  89.99243
_cell_volume       286.76757
_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 0.50023 0.99966 0.00001 1.00000
  Na2 Na 0.99966 0.50023 0.00001 1.00000
  Na3 Na 0.29474 0.29474 0.59032 1.00000
  Na4 Na 0.70429 0.70429 0.40961 1.00000
  Se1 Se 0.68086 0.68086 0.76610 1.00000
  Se2 Se 0.31939 0.91491 0.23347 1.00000
  Se3 Se 0.08561 0.08561 0.76685 1.00000
  Se4 Se 0.91491 0.31939 0.23347 1.00000
  Ti1 Ti 0.00023 0.00023 0.00001 1.00000
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