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Na8ZnTe4

Alexandria ALEX

Alex-ID: agm097874883 · Space group: P1 (#1)

Basic Information

Formula
Na8ZnTe4
Alex-ID
agm097874883
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
437.55
ų
Cell a
5.1448
Å
Cell b
8.8972
Å
Cell c
10.6960
Å
α angle
64.47
°
β angle
82.95
°
γ angle
83.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8ZnTe4
Na
8.00 · 61.5%
Zn
1.00 · 7.7%
Te
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1475
eV/atom
Formation energy
-0.7123
eV/atom
Corrected total energy
-33.6571
eV
Raw total energy
-33.6571
eV

Electronic Structure

Indirect band gap
1.4869
eV
Direct band gap
1.8190
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1756_spg8

Decomposition

Na2Te Zn

Computed at

2025-06-17 00:15:25

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: agm097874883).

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 agm097874883
data_agm097874883
_cell_length_a     5.14477
_cell_length_b     8.89721
_cell_length_c     10.69601
_cell_angle_alpha  64.47385
_cell_angle_beta   82.94532
_cell_angle_gamma  83.64597
_cell_volume       437.55204
_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 0.48944 0.08843 0.20890 1.00000
  Na2 Na 0.59836 0.72299 0.12811 1.00000
  Na3 Na 0.52189 0.64703 0.66506 1.00000
  Na4 Na 0.65321 0.13575 0.57143 1.00000
  Na5 Na 0.07198 0.74009 0.39777 1.00000
  Na6 Na 0.16244 0.38576 0.33582 1.00000
  Na7 Na 0.98881 0.34895 0.94832 1.00000
  Na8 Na 0.14306 0.86256 0.84205 1.00000
  Zn1 Zn 0.57410 0.09880 0.86690 1.00000
  Te1 Te 0.04397 0.97022 0.08494 1.00000
  Te2 Te 0.44550 0.50131 0.99180 1.00000
  Te3 Te 0.61256 0.51516 0.44069 1.00000
  Te4 Te 0.19468 0.98293 0.51820 1.00000
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