Navigation

HEAS Data Platform · Materials Science Database

Rb4TaTe4

Alexandria ALEX

Alex-ID: agm006038313 · Space group: I-42m (#121)

Basic Information

Formula
Rb4TaTe4
Alex-ID
agm006038313
Elements
3
Sites
9
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
522.53
ų
Cell a
9.2947
Å
Cell b
9.2947
Å
Cell c
9.2947
Å
α angle
82.13
°
β angle
124.64
°
γ angle
124.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4TaTe4
Rb
4.00 · 44.4%
Ta
1.00 · 11.1%
Te
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1550
eV/atom
Formation energy
-0.6950
eV/atom
Corrected total energy
-34.5444
eV
Raw total energy
-34.5444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1114
eV
DOS at Fermi level
4.7455
Total magnetisation
1.0273
μB

Additional Information

Prototype ID

AB4C4_0_spg121

Decomposition

Rb3TaTe4 Rb2Te Ta

Computed at

2023-08-11 00:16:07.201376

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: agm006038313).

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 agm006038313
data_agm006038313
_cell_length_a     9.29474
_cell_length_b     9.29474
_cell_length_c     9.29474
_cell_angle_alpha  82.12960
_cell_angle_beta   124.64335
_cell_angle_gamma  124.64335
_cell_volume       522.52692
_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 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.50000 0.00000 0.50000 1.00000
  Rb3 Rb 0.00000 0.68976 0.68976 1.00000
  Rb4 Rb 1.00000 0.31024 0.31024 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.63890 0.92961 0.92961 1.00000
  Te2 Te 0.00000 0.07039 0.70930 1.00000
  Te3 Te 0.36110 0.29070 0.29070 1.00000
  Te4 Te 1.00000 0.70930 0.07039 1.00000
Get direct link