Navigation

HEAS Data Platform · Materials Science Database

Cs4TaTe5

Alexandria ALEX

Alex-ID: agm003660179 · Space group: I4 (#79)

Basic Information

Formula
Cs4TaTe5
Alex-ID
agm003660179
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
514.62
ų
Cell a
7.6841
Å
Cell b
9.0407
Å
Cell c
9.0407
Å
α angle
79.59
°
β angle
64.85
°
γ angle
64.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4TaTe5
Cs
4.00 · 40.0%
Ta
1.00 · 10.0%
Te
5.00 · 50.0%

Energy & Stability

Energy above hull
0.1332
eV/atom
Formation energy
-0.7412
eV/atom
Corrected total energy
-38.3987
eV
Raw total energy
-38.3987
eV

Electronic Structure

Indirect band gap
0.2135
eV
Direct band gap
0.3061
eV
DOS at Fermi level
2.7063
Total magnetisation
0.9418
μB

Additional Information

Prototype ID

AB4C5_255_spg79

Decomposition

Cs3TaTe4 CsTe

Computed at

2022-04-08 05:22:44.180806

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: agm003660179).

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 agm003660179
data_agm003660179
_cell_length_a     7.68414
_cell_length_b     9.04065
_cell_length_c     9.04065
_cell_angle_alpha  79.59498
_cell_angle_beta   64.85080
_cell_angle_gamma  64.85080
_cell_volume       514.62153
_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 0.41201 0.38974 0.78657 1.00000
  Cs2 Cs 0.80175 0.78657 0.61026 1.00000
  Cs3 Cs 0.19858 0.21343 0.38974 1.00000
  Cs4 Cs 0.58833 0.61026 0.21343 1.00000
  Ta1 Ta 0.08916 0.00000 0.00000 1.00000
  Te1 Te 0.92378 0.29260 0.85508 1.00000
  Te2 Te 0.21638 0.85508 0.70740 1.00000
  Te3 Te 0.77886 0.14492 0.29260 1.00000
  Te4 Te 0.07146 0.70740 0.14492 1.00000
  Te5 Te 0.43000 1.00000 1.00000 1.00000
Get direct link