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CsK2NbTe4

Alexandria ALEX

Alex-ID: agm004774635 · Space group: I-42m (#121)

Basic Information

Formula
CsK2NbTe4
Alex-ID
agm004774635
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
388.51
ų
Cell a
8.9491
Å
Cell b
7.9735
Å
Cell c
7.9735
Å
α angle
74.96
°
β angle
55.86
°
γ angle
55.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK2NbTe4
Cs
1.00 · 12.5%
K
2.00 · 25.0%
Nb
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0586
eV/atom
Formation energy
-0.7730
eV/atom
Corrected total energy
-31.8810
eV
Raw total energy
-31.8810
eV

Electronic Structure

Indirect band gap
1.3219
eV
Direct band gap
1.3312
eV
DOS at Fermi level
-0.0008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_368_spg23

Decomposition

K3NbTe4 Cs3NbTe4

Computed at

2022-07-14 08:48:42.541074

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: agm004774635).

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 agm004774635
data_agm004774635
_cell_length_a     8.94912
_cell_length_b     7.97353
_cell_length_c     7.97353
_cell_angle_alpha  74.95660
_cell_angle_beta   55.86278
_cell_angle_gamma  55.86278
_cell_volume       388.50764
_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
  K1 K 0.50000 0.74960 0.25040 1.00000
  K2 K 0.50000 0.25040 0.74960 1.00000
  Nb1 Nb 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.65465 0.52088 0.82458 1.00000
  Te2 Te 0.34535 0.17542 0.47912 1.00000
  Te3 Te 0.00010 0.47912 0.17542 1.00000
  Te4 Te 0.99990 0.82458 0.52088 1.00000
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