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Ta4AlTe8

Alexandria ALEX

Alex-ID: agm017455582 · Space group: R3m (#160)

Basic Information

Formula
Ta4AlTe8
Alex-ID
agm017455582
Elements
3
Sites
13
Space group
R3m (#160)
Crystal system
trigonal
Volume
354.59
ų
Cell a
7.8905
Å
Cell b
7.8905
Å
Cell c
8.0011
Å
α angle
60.44
°
β angle
60.44
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4AlTe8
Ta
4.00 · 30.8%
Al
1.00 · 7.7%
Te
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0291
eV/atom
Formation energy
-0.3495
eV/atom
Corrected total energy
-80.8328
eV
Raw total energy
-80.8328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0622
eV
DOS at Fermi level
5.8642
Total magnetisation
0.2948
μB

Additional Information

Prototype ID

AB4C8_11_spg216

Decomposition

Ta2Te3 Al2Te3 TaTe2

Computed at

2024-09-13 11:19:01.760693

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: agm017455582).

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 agm017455582
data_agm017455582
_cell_length_a     7.89051
_cell_length_b     7.89051
_cell_length_c     8.00113
_cell_angle_alpha  60.44249
_cell_angle_beta   60.44249
_cell_angle_gamma  60.00350
_cell_volume       354.59398
_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
  Ta1 Ta 0.59315 0.59315 0.60441 1.00000
  Ta2 Ta 0.20910 0.59313 0.60433 1.00000
  Ta3 Ta 0.59313 0.20910 0.60433 1.00000
  Ta4 Ta 0.60413 0.60413 0.18708 1.00000
  Al1 Al 0.99631 0.99631 0.01050 1.00000
  Te1 Te 0.40881 0.86531 0.86012 1.00000
  Te2 Te 0.86531 0.40881 0.86012 1.00000
  Te3 Te 0.86151 0.86151 0.41527 1.00000
  Te4 Te 0.36593 0.36593 0.35710 1.00000
  Te5 Te 0.91068 0.36620 0.35683 1.00000
  Te6 Te 0.36620 0.91068 0.35683 1.00000
  Te7 Te 0.35891 0.35891 0.92287 1.00000
  Te8 Te 0.86537 0.86537 0.85996 1.00000
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