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CsNa3Te2

Alexandria ALEX

Alex-ID: agm071849335 · Space group: P6/mmm (#191)

Basic Information

Formula
CsNa3Te2
Alex-ID
agm071849335
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
228.64
ų
Cell a
7.6119
Å
Cell b
7.6119
Å
Cell c
4.5565
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNa3Te2
Cs
1.00 · 16.7%
Na
3.00 · 50.0%
Te
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1965
eV/atom
Formation energy
-0.7819
eV/atom
Corrected total energy
-15.7881
eV
Raw total energy
-15.7881
eV

Electronic Structure

Indirect band gap
0.1914
eV
Direct band gap
0.3227
eV
DOS at Fermi level
0.8485
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

CsNaTe Na2Te

Computed at

2024-09-13 13:31:55.573184

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: agm071849335).

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 agm071849335
data_agm071849335
_cell_length_a     7.61190
_cell_length_b     7.61190
_cell_length_c     4.55646
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       228.63582
_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 0.00000 0.00000 0.00000 1.00000
  Na1 Na 0.00000 0.50000 0.50000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.33333 0.66667 0.00000 1.00000
  Te2 Te 0.66667 0.33333 0.00000 1.00000
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