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Cs(NaTe2)4

Alexandria ALEX

Alex-ID: agm097948243 · Space group: Pm (#6)

Basic Information

Formula
Cs(NaTe2)4
Alex-ID
agm097948243
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
459.31
ų
Cell a
4.7207
Å
Cell b
10.4178
Å
Cell c
10.8815
Å
α angle
59.13
°
β angle
90.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(NaTe2)4
Cs
1.00 · 7.7%
Na
4.00 · 30.8%
Te
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0570
eV/atom
Formation energy
-0.5422
eV/atom
Corrected total energy
-38.3141
eV
Raw total energy
-38.3141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5498
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_777_spg1

Decomposition

NaTe3 Cs2Te5 Na2Te

Computed at

2025-06-16 21:41:18

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: agm097948243).

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 agm097948243
data_agm097948243
_cell_length_a     4.72073
_cell_length_b     10.41783
_cell_length_c     10.88148
_cell_angle_alpha  59.12534
_cell_angle_beta   89.99969
_cell_angle_gamma  90.00557
_cell_volume       459.31315
_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 0.03830 0.01944 0.04599 1.00000
  Na1 Na 0.03832 0.26759 0.54574 1.00000
  Na2 Na 0.03853 0.54811 0.99068 1.00000
  Na3 Na 0.03872 0.60584 0.50986 1.00000
  Na4 Na 0.03891 0.92048 0.58081 1.00000
  Te1 Te 0.53828 0.30945 0.05117 1.00000
  Te2 Te 0.53819 0.51900 0.32698 1.00000
  Te3 Te 0.53873 0.62697 0.71552 1.00000
  Te4 Te 0.53838 0.03128 0.72225 1.00000
  Te5 Te 0.53874 0.85710 0.41371 1.00000
  Te6 Te 0.53822 0.22820 0.34593 1.00000
  Te7 Te 0.53845 0.32606 0.72304 1.00000
  Te8 Te 0.53823 0.74049 0.02831 1.00000
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