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CsNaTeCl6

Alexandria ALEX

Alex-ID: agm005099082 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
CsNaTeCl6
Alex-ID
agm005099082
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
338.52
ų
Cell a
7.1663
Å
Cell b
7.1663
Å
Cell c
7.6131
Å
α angle
90.01
°
β angle
89.99
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNaTeCl6
Cs
1.00 · 11.1%
Na
1.00 · 11.1%
Te
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-1.6172
eV/atom
Corrected total energy
-27.3948
eV
Raw total energy
-27.3948
eV

Electronic Structure

Indirect band gap
3.1882
eV
Direct band gap
3.2214
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Na2TeCl6 Cs2TeCl6

Computed at

2022-12-16 21:38:20.129347

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: agm005099082).

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 agm005099082
data_agm005099082
_cell_length_a     7.16633
_cell_length_b     7.16634
_cell_length_c     7.61309
_cell_angle_alpha  90.01008
_cell_angle_beta   89.99000
_cell_angle_gamma  59.97757
_cell_volume       338.52285
_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 0.99995 0.99998 0.99999 1.00000
  Na1 Na 0.66660 0.66663 0.49999 1.00000
  Te1 Te 0.33331 0.33332 0.49999 1.00000
  Cl1 Cl 0.02900 0.35817 0.30370 1.00000
  Cl2 Cl 0.35814 0.02903 0.69627 1.00000
  Cl3 Cl 0.61264 0.35847 0.69637 1.00000
  Cl4 Cl 0.02864 0.61310 0.69611 1.00000
  Cl5 Cl 0.35844 0.61268 0.30361 1.00000
  Cl6 Cl 0.61306 0.02867 0.30387 1.00000
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