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Na3ZnTe3

Alexandria ALEX

Alex-ID: agm003544892 · Space group: C2/m (#12)

Basic Information

Formula
Na3ZnTe3
Alex-ID
agm003544892
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
439.82
ų
Cell a
7.4539
Å
Cell b
7.4539
Å
Cell c
8.2208
Å
α angle
93.39
°
β angle
93.39
°
γ angle
104.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3ZnTe3
Na
6.00 · 42.9%
Zn
2.00 · 14.3%
Te
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1188
eV/atom
Formation energy
-0.6171
eV/atom
Corrected total energy
-37.9595
eV
Raw total energy
-37.9595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0439
eV
DOS at Fermi level
4.8013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_305_spg12

Decomposition

ZnTe Na2Te NaTe3

Computed at

2022-04-03 03:43:07.336128

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: agm003544892).

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 agm003544892
data_agm003544892
_cell_length_a     7.45393
_cell_length_b     7.45393
_cell_length_c     8.22083
_cell_angle_alpha  93.39181
_cell_angle_beta   93.39181
_cell_angle_gamma  104.65459
_cell_volume       439.82434
_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 0.59642 0.59642 0.35570 1.00000
  Na2 Na 0.16639 0.83361 0.50000 1.00000
  Na3 Na 0.83361 0.16639 0.50000 1.00000
  Na4 Na 0.24299 0.75701 0.00000 1.00000
  Na5 Na 0.75701 0.24299 0.00000 1.00000
  Na6 Na 0.40358 0.40358 0.64430 1.00000
  Zn1 Zn 0.83104 0.83104 0.87395 1.00000
  Zn2 Zn 0.16896 0.16896 0.12605 1.00000
  Te1 Te 0.88113 0.88113 0.20040 1.00000
  Te2 Te 0.85117 0.51736 0.72663 1.00000
  Te3 Te 0.51736 0.85117 0.72663 1.00000
  Te4 Te 0.14883 0.48264 0.27337 1.00000
  Te5 Te 0.48264 0.14883 0.27337 1.00000
  Te6 Te 0.11887 0.11887 0.79960 1.00000
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