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Na2Hf2TiTe6

Alexandria ALEX

Alex-ID: agm004580490 · Space group: C2/m (#12)

Basic Information

Formula
Na2Hf2TiTe6
Alex-ID
agm004580490
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
330.69
ų
Cell a
6.9682
Å
Cell b
6.9682
Å
Cell c
8.2223
Å
α angle
98.38
°
β angle
98.38
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Hf2TiTe6
Na
2.00 · 18.2%
Hf
2.00 · 18.2%
Ti
1.00 · 9.1%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
-0.8310
eV/atom
Corrected total energy
-58.4305
eV
Raw total energy
-58.4305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
6.5493
Total magnetisation
1.4273
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Na(HfTe2)4 Na2HfTe3 Ti3Te4 Ti5Te4

Computed at

2022-06-24 04:50:47.121829

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: agm004580490).

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 agm004580490
data_agm004580490
_cell_length_a     6.96818
_cell_length_b     6.96818
_cell_length_c     8.22232
_cell_angle_alpha  98.37686
_cell_angle_beta   98.37686
_cell_angle_gamma  120.01536
_cell_volume       330.69087
_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 0.83132 0.16868 0.00000 1.00000
  Na2 Na 0.16868 0.83132 0.00000 1.00000
  Hf1 Hf 0.33165 0.66835 0.50000 1.00000
  Hf2 Hf 0.66835 0.33165 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.74422 0.74422 0.71645 1.00000
  Te2 Te 0.07826 0.40292 0.71895 1.00000
  Te3 Te 0.25578 0.25578 0.28355 1.00000
  Te4 Te 0.40292 0.07826 0.71895 1.00000
  Te5 Te 0.92174 0.59708 0.28105 1.00000
  Te6 Te 0.59708 0.92174 0.28105 1.00000
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