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Cs2Na12Te7

Alexandria ALEX

Alex-ID: agm005665744 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Cs2Na12Te7
Alex-ID
agm005665744
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
696.38
ų
Cell a
4.9799
Å
Cell b
12.7071
Å
Cell c
12.7071
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Na12Te7
Cs
2.00 · 9.5%
Na
12.00 · 57.1%
Te
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-0.9488
eV/atom
Corrected total energy
-59.4583
eV
Raw total energy
-59.4583
eV

Electronic Structure

Indirect band gap
1.7797
eV
Direct band gap
1.7797
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_1_spg174

Decomposition

CsNaTe Na2Te

Computed at

2023-06-21 08:06:07.047822

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: agm005665744).

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 agm005665744
data_agm005665744
_cell_length_a     4.97991
_cell_length_b     12.70715
_cell_length_c     12.70715
_cell_angle_alpha  119.99998
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       696.38287
_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
  Cs1 Cs 0.50000 0.00000 0.00000 1.00000
  Cs2 Cs 0.00000 0.66667 0.33333 1.00000
  Na1 Na 0.50000 0.89837 0.61728 1.00000
  Na2 Na 0.50000 0.71891 0.10163 1.00000
  Na3 Na 0.50000 0.38272 0.28109 1.00000
  Na4 Na 0.50000 0.23470 0.78366 1.00000
  Na5 Na 0.50000 0.54896 0.76530 1.00000
  Na6 Na 0.50000 0.21634 0.45104 1.00000
  Na7 Na 0.00000 0.05763 0.54470 1.00000
  Na8 Na 0.00000 0.48707 0.94237 1.00000
  Na9 Na 0.00000 0.45530 0.51293 1.00000
  Na10 Na 0.00000 0.76265 0.72802 1.00000
  Na11 Na 0.00000 0.96537 0.23735 1.00000
  Na12 Na 0.00000 0.27198 0.03463 1.00000
  Te1 Te 0.00000 0.33333 0.66667 1.00000
  Te2 Te 0.00000 0.03402 0.77591 1.00000
  Te3 Te 0.00000 0.74189 0.96598 1.00000
  Te4 Te 0.00000 0.22409 0.25811 1.00000
  Te5 Te 0.50000 0.62296 0.55481 1.00000
  Te6 Te 0.50000 0.93185 0.37704 1.00000
  Te7 Te 0.50000 0.44519 0.06815 1.00000
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