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Cs4NbTe5

Alexandria ALEX

Alex-ID: agm003660189 · Space group: I4 (#79)

Basic Information

Formula
Cs4NbTe5
Alex-ID
agm003660189
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
513.84
ų
Cell a
7.6778
Å
Cell b
9.0367
Å
Cell c
9.0367
Å
α angle
79.60
°
β angle
64.86
°
γ angle
64.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4NbTe5
Cs
4.00 · 40.0%
Nb
1.00 · 10.0%
Te
5.00 · 50.0%

Energy & Stability

Energy above hull
0.1357
eV/atom
Formation energy
-0.7459
eV/atom
Corrected total energy
-36.6626
eV
Raw total energy
-36.6626
eV

Electronic Structure

Indirect band gap
0.2203
eV
Direct band gap
0.3104
eV
DOS at Fermi level
2.6896
Total magnetisation
0.9437
μB

Additional Information

Prototype ID

AB4C5_255_spg79

Decomposition

Cs3NbTe4 CsTe

Computed at

2022-04-07 01:38:04.292676

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: agm003660189).

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 agm003660189
data_agm003660189
_cell_length_a     7.67778
_cell_length_b     9.03671
_cell_length_c     9.03671
_cell_angle_alpha  79.60320
_cell_angle_beta   64.86132
_cell_angle_gamma  64.86132
_cell_volume       513.83571
_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 0.41081 0.39053 0.78698 1.00000
  Cs2 Cs 0.80134 0.78698 0.60947 1.00000
  Cs3 Cs 0.19778 0.21302 0.39053 1.00000
  Cs4 Cs 0.58831 0.60947 0.21302 1.00000
  Nb1 Nb 0.09145 1.00000 1.00000 1.00000
  Te1 Te 0.92314 0.29285 0.85480 1.00000
  Te2 Te 0.21600 0.85480 0.70715 1.00000
  Te3 Te 0.77795 0.14520 0.29285 1.00000
  Te4 Te 0.07080 0.70715 0.14520 1.00000
  Te5 Te 0.43272 0.00000 0.00000 1.00000
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