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Rb(Ta3Te4)2

Alexandria ALEX

Alex-ID: agm072492421 · Space group: R-3 (#148)

Basic Information

Formula
Rb(Ta3Te4)2
Alex-ID
agm072492421
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
447.25
ų
Cell a
7.6475
Å
Cell b
7.6475
Å
Cell c
7.6475
Å
α angle
90.23
°
β angle
90.23
°
γ angle
90.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(Ta3Te4)2
Rb
1.00 · 6.7%
Ta
6.00 · 40.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1453
eV/atom
Formation energy
-0.2700
eV/atom
Corrected total energy
-101.2674
eV
Raw total energy
-101.2674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4279
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

Ta2Te Ta2Te3 Rb3TaTe4

Computed at

2024-10-07 04:47:48.815693

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: agm072492421).

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 agm072492421
data_agm072492421
_cell_length_a     7.64750
_cell_length_b     7.64750
_cell_length_c     7.64750
_cell_angle_alpha  90.22763
_cell_angle_beta   90.22763
_cell_angle_gamma  90.22763
_cell_volume       447.24755
_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
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.24987 0.57926 0.43240 1.00000
  Ta2 Ta 0.43240 0.24987 0.57926 1.00000
  Ta3 Ta 0.57926 0.43240 0.24987 1.00000
  Ta4 Ta 0.75013 0.42074 0.56760 1.00000
  Ta5 Ta 0.56760 0.75013 0.42074 1.00000
  Ta6 Ta 0.42074 0.56760 0.75013 1.00000
  Te1 Te 0.25617 0.25617 0.25617 1.00000
  Te2 Te 0.74383 0.74383 0.74383 1.00000
  Te3 Te 0.72598 0.10174 0.38909 1.00000
  Te4 Te 0.38909 0.72598 0.10174 1.00000
  Te5 Te 0.10174 0.38909 0.72598 1.00000
  Te6 Te 0.27402 0.89826 0.61091 1.00000
  Te7 Te 0.61091 0.27402 0.89826 1.00000
  Te8 Te 0.89826 0.61091 0.27402 1.00000
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