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Na2Ti2CrTe6

Alexandria ALEX

Alex-ID: agm004580495 · Space group: C2/m (#12)

Basic Information

Formula
Na2Ti2CrTe6
Alex-ID
agm004580495
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
315.66
ų
Cell a
6.8379
Å
Cell b
6.8379
Å
Cell c
8.1379
Å
α angle
98.15
°
β angle
98.15
°
γ angle
120.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Ti2CrTe6
Na
2.00 · 18.2%
Ti
2.00 · 18.2%
Cr
1.00 · 9.1%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0330
eV/atom
Formation energy
-0.6468
eV/atom
Corrected total energy
-54.0161
eV
Raw total energy
-54.0161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
5.8500
Total magnetisation
4.1625
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Na(TiTe2)4 Na2Te NaCrTe2 Cr

Computed at

2022-06-24 04:53:22.228969

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: agm004580495).

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 agm004580495
data_agm004580495
_cell_length_a     6.83788
_cell_length_b     6.83788
_cell_length_c     8.13791
_cell_angle_alpha  98.14613
_cell_angle_beta   98.14613
_cell_angle_gamma  120.09689
_cell_volume       315.66398
_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 0.83248 0.16752 0.00000 1.00000
  Na2 Na 0.16752 0.83248 0.00000 1.00000
  Ti1 Ti 0.33174 0.66826 0.50000 1.00000
  Ti2 Ti 0.66826 0.33174 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.74078 0.74078 0.70617 1.00000
  Te2 Te 0.07249 0.39774 0.70792 1.00000
  Te3 Te 0.25922 0.25922 0.29383 1.00000
  Te4 Te 0.39774 0.07249 0.70792 1.00000
  Te5 Te 0.92751 0.60226 0.29208 1.00000
  Te6 Te 0.60226 0.92751 0.29208 1.00000
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