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Ca3TaTl3Te8

Alexandria ALEX

Alex-ID: agm004699062 · Space group: R-3m (#166)

Basic Information

Formula
Ca3TaTl3Te8
Alex-ID
agm004699062
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
536.24
ų
Cell a
9.0118
Å
Cell b
9.0116
Å
Cell c
9.2316
Å
α angle
119.22
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3TaTl3Te8
Ca
3.00 · 20.0%
Ta
1.00 · 6.7%
Tl
3.00 · 20.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1008
eV/atom
Formation energy
-0.7334
eV/atom
Corrected total energy
-61.0922
eV
Raw total energy
-61.0922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
7.6437
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

TaTe4 TaTe2 CaTe Tl2Te

Computed at

2023-02-08 09:25:13.847512

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: agm004699062).

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 agm004699062
data_agm004699062
_cell_length_a     9.01179
_cell_length_b     9.01157
_cell_length_c     9.23164
_cell_angle_alpha  119.22464
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00082
_cell_volume       536.24336
_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
  Ca1 Ca 0.50000 0.00000 0.50000 1.00000
  Ca2 Ca 0.50000 0.50000 0.50000 1.00000
  Ca3 Ca 0.00000 0.50000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.25862 0.51725 0.27597 1.00000
  Te2 Te 0.74138 0.48275 0.72403 1.00000
  Te3 Te 0.78105 0.56210 0.28452 1.00000
  Te4 Te 0.21895 0.43790 0.71548 1.00000
  Te5 Te 0.78106 0.00337 0.28459 1.00000
  Te6 Te 0.21894 0.99663 0.71541 1.00000
  Te7 Te 0.22231 0.00337 0.28459 1.00000
  Te8 Te 0.77769 0.99663 0.71541 1.00000
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