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Na2Ta2TiTe6

Alexandria ALEX

Alex-ID: agm004580484 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Na2Ta2TiTe6
Alex-ID
agm004580484
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
316.33
ų
Cell a
6.7427
Å
Cell b
6.7427
Å
Cell c
8.2486
Å
α angle
96.04
°
β angle
96.04
°
γ angle
120.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Ta2TiTe6
Na
2.00 · 18.2%
Ta
2.00 · 18.2%
Ti
1.00 · 9.1%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0630
eV/atom
Formation energy
-0.5478
eV/atom
Corrected total energy
-59.1145
eV
Raw total energy
-59.1145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
5.1345
Total magnetisation
0.3835
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Na(TaTe2)2 Na(TiTe2)4 Ta2Te3 Na2Te

Computed at

2022-06-24 04:51:37.834350

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: agm004580484).

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 agm004580484
data_agm004580484
_cell_length_a     6.74273
_cell_length_b     6.74273
_cell_length_c     8.24860
_cell_angle_alpha  96.03973
_cell_angle_beta   96.03973
_cell_angle_gamma  120.34030
_cell_volume       316.33239
_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 0.81301 0.18699 0.00000 1.00000
  Na2 Na 0.18699 0.81301 0.00000 1.00000
  Ta1 Ta 0.37536 0.62464 0.50000 1.00000
  Ta2 Ta 0.62464 0.37536 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.74946 0.74946 0.74492 1.00000
  Te2 Te 0.03897 0.39012 0.69317 1.00000
  Te3 Te 0.25054 0.25054 0.25508 1.00000
  Te4 Te 0.39012 0.03897 0.69317 1.00000
  Te5 Te 0.96103 0.60988 0.30683 1.00000
  Te6 Te 0.60988 0.96103 0.30683 1.00000
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