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Na5HfTe5

Alexandria ALEX

Alex-ID: agm003673555 · Space group: C2/m (#12)

Basic Information

Formula
Na5HfTe5
Alex-ID
agm003673555
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
376.37
ų
Cell a
5.9925
Å
Cell b
8.0336
Å
Cell c
8.8712
Å
α angle
106.87
°
β angle
90.00
°
γ angle
111.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5HfTe5
Na
5.00 · 45.5%
Hf
1.00 · 9.1%
Te
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1129
eV/atom
Formation energy
-0.7643
eV/atom
Corrected total energy
-40.6641
eV
Raw total energy
-40.6641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0843
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

Na2HfTe3 Na2Te NaTe3

Computed at

2022-04-09 15:09:29.760360

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: agm003673555).

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 agm003673555
data_agm003673555
_cell_length_a     5.99253
_cell_length_b     8.03358
_cell_length_c     8.87119
_cell_angle_alpha  106.87242
_cell_angle_beta   90.00000
_cell_angle_gamma  111.89873
_cell_volume       376.37005
_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 0.70033 0.40066 0.32685 1.00000
  Na2 Na 0.68675 0.37351 0.86156 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  Na4 Na 0.31325 0.62649 0.13844 1.00000
  Na5 Na 0.29967 0.59934 0.67315 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.86221 0.72442 0.16669 1.00000
  Te2 Te 0.85144 0.70288 0.69406 1.00000
  Te3 Te 0.50000 0.00000 0.00000 1.00000
  Te4 Te 0.14856 0.29712 0.30594 1.00000
  Te5 Te 0.13779 0.27558 0.83331 1.00000
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