Navigation

HEAS Data Platform · Materials Science Database

CsK2TaTe4

Alexandria ALEX

Alex-ID: agm018002893 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula
CsK2TaTe4
Alex-ID
agm018002893
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
349.06
ų
Cell a
7.6932
Å
Cell b
7.6932
Å
Cell c
7.6932
Å
α angle
111.65
°
β angle
111.65
°
γ angle
105.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK2TaTe4
Cs
1.00 · 12.5%
K
2.00 · 25.0%
Ta
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-0.7869
eV/atom
Corrected total energy
-33.7752
eV
Raw total energy
-33.7752
eV

Electronic Structure

Indirect band gap
1.4358
eV
Direct band gap
1.4358
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_37_spg42

Decomposition

Cs3TaTe4 K3TaTe4

Computed at

2025-07-01 21:29:20

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: agm018002893).

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 agm018002893
data_agm018002893
_cell_length_a     7.69317
_cell_length_b     7.69317
_cell_length_c     7.69317
_cell_angle_alpha  111.64597
_cell_angle_beta   111.64597
_cell_angle_gamma  105.20415
_cell_volume       349.06056
_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 0.00000 0.50000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  Ta1 Ta 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.51429 0.51429 0.35354 1.00000
  Te2 Te 0.83926 0.48571 0.00000 1.00000
  Te3 Te 0.48571 0.83926 0.00000 1.00000
  Te4 Te 0.16074 0.16074 0.64646 1.00000
Get direct link