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NaZnTe2

Alexandria ALEX

Alex-ID: agm003637620 · Space group: P2/c (#13)

Basic Information

Formula
NaZnTe2
Alex-ID
agm003637620
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
501.64
ų
Cell a
7.4291
Å
Cell b
6.2889
Å
Cell c
10.9158
Å
α angle
100.39
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaZnTe2
Na
4.00 · 25.0%
Zn
4.00 · 25.0%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0822
eV/atom
Formation energy
-0.5069
eV/atom
Corrected total energy
-43.6323
eV
Raw total energy
-43.6323
eV

Electronic Structure

Indirect band gap
1.4710
eV
Direct band gap
1.5105
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7593_spg13

Decomposition

ZnTe Na2Te NaTe3

Computed at

2022-04-14 17:09:44.606631

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: agm003637620).

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 agm003637620
data_agm003637620
_cell_length_a     7.42915
_cell_length_b     6.28887
_cell_length_c     10.91576
_cell_angle_alpha  100.38636
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       501.63829
_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 0.31621 0.05306 0.36578 1.00000
  Na2 Na 0.68379 0.94694 0.63422 1.00000
  Na3 Na 0.31621 0.44694 0.13422 1.00000
  Na4 Na 0.68379 0.55306 0.86578 1.00000
  Zn1 Zn 0.09296 0.40146 0.60983 1.00000
  Zn2 Zn 0.90704 0.59854 0.39017 1.00000
  Zn3 Zn 0.09296 0.09854 0.89017 1.00000
  Zn4 Zn 0.90704 0.90146 0.10983 1.00000
  Te1 Te 0.74666 0.06835 0.92849 1.00000
  Te2 Te 0.25334 0.93165 0.07151 1.00000
  Te3 Te 0.74666 0.43165 0.57151 1.00000
  Te4 Te 0.25334 0.56835 0.42849 1.00000
  Te5 Te 0.74860 0.53461 0.16200 1.00000
  Te6 Te 0.25140 0.46539 0.83800 1.00000
  Te7 Te 0.74860 0.96539 0.33800 1.00000
  Te8 Te 0.25140 0.03461 0.66200 1.00000
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