Navigation

HEAS Data Platform · Materials Science Database

CsTa5Te8

Alexandria ALEX

Alex-ID: agm006116085 · Space group: Cm (#8)

Basic Information

Formula
CsTa5Te8
Alex-ID
agm006116085
Elements
3
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
384.65
ų
Cell a
3.7533
Å
Cell b
9.9434
Å
Cell c
10.8795
Å
α angle
105.65
°
β angle
99.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTa5Te8
Cs
1.00 · 7.1%
Ta
5.00 · 35.7%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1413
eV/atom
Formation energy
-0.3111
eV/atom
Corrected total energy
-89.6090
eV
Raw total energy
-89.6090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
9.6074
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_116_spg12

Decomposition

Ta2Te Ta2Te3 Cs3TaTe4

Computed at

2023-08-11 09:10:47.158966

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: agm006116085).

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 agm006116085
data_agm006116085
_cell_length_a     3.75334
_cell_length_b     9.94343
_cell_length_c     10.87948
_cell_angle_alpha  105.65397
_cell_angle_beta   99.93298
_cell_angle_gamma  90.00002
_cell_volume       384.64921
_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 0.49037 0.48591 0.98075 1.00000
  Ta1 Ta 0.29321 0.66325 0.58643 1.00000
  Ta2 Ta 0.71457 0.36520 0.42914 1.00000
  Ta3 Ta 0.33896 0.96214 0.67792 1.00000
  Ta4 Ta 0.63589 0.00387 0.27177 1.00000
  Ta5 Ta 0.02570 0.00806 0.05139 1.00000
  Te1 Te 0.23764 0.16057 0.47527 1.00000
  Te2 Te 0.74284 0.84245 0.48568 1.00000
  Te3 Te 0.16387 0.51579 0.32774 1.00000
  Te4 Te 0.84306 0.50621 0.68612 1.00000
  Te5 Te 0.08600 0.79680 0.17199 1.00000
  Te6 Te 0.91637 0.14489 0.83275 1.00000
  Te7 Te 0.43525 0.82839 0.87051 1.00000
  Te8 Te 0.57627 0.21648 0.15254 1.00000
Get direct link