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CsNb3Te5

Alexandria ALEX

Alex-ID: agm072373899 · Space group: P6/mmm (#191)

Basic Information

Formula
CsNb3Te5
Alex-ID
agm072373899
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
283.12
ų
Cell a
6.0703
Å
Cell b
6.0703
Å
Cell c
8.8720
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNb3Te5
Cs
1.00 · 11.1%
Nb
3.00 · 33.3%
Te
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1179
eV/atom
Formation energy
-0.4762
eV/atom
Corrected total energy
-51.0596
eV
Raw total energy
-51.0596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
8.0960
Total magnetisation
0.1429
μB

Additional Information

Prototype ID

AB3C5_1256_spg191

Decomposition

NbTe2 Cs3NbTe4 Nb3Te4

Computed at

2024-09-24 15:16:03.071454

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: agm072373899).

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 agm072373899
data_agm072373899
_cell_length_a     6.07035
_cell_length_b     6.07035
_cell_length_c     8.87195
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       283.12421
_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
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.50000 0.00000 0.50000 1.00000
  Nb3 Nb 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.50000 1.00000
  Te2 Te 0.66667 0.33333 0.75273 1.00000
  Te3 Te 0.33333 0.66667 0.24727 1.00000
  Te4 Te 0.33333 0.66667 0.75273 1.00000
  Te5 Te 0.66667 0.33333 0.24727 1.00000
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