Navigation

HEAS Data Platform · Materials Science Database

Ta2Te6Rh

Alexandria ALEX

Alex-ID: agm005757500 · Space group: C2/m (#12)

Basic Information

Formula
Ta2Te6Rh
Alex-ID
agm005757500
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
246.78
ų
Cell a
3.6087
Å
Cell b
9.1884
Å
Cell c
7.9238
Å
α angle
104.88
°
β angle
103.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Te6Rh
Ta
2.00 · 22.2%
Te
6.00 · 66.7%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0564
eV/atom
Formation energy
-0.3416
eV/atom
Corrected total energy
-52.9809
eV
Raw total energy
-52.9809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6277
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1810_spg12

Decomposition

TaTe4Rh TaTe2

Computed at

2023-07-09 08:07:30.738335

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: agm005757500).

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 agm005757500
data_agm005757500
_cell_length_a     3.60869
_cell_length_b     9.18836
_cell_length_c     7.92384
_cell_angle_alpha  104.87718
_cell_angle_beta   103.16233
_cell_angle_gamma  90.00000
_cell_volume       246.78229
_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 0.81514 0.61993 0.63028 1.00000
  Ta2 Ta 0.18486 0.38007 0.36972 1.00000
  Te1 Te 0.32304 0.86585 0.64607 1.00000
  Te2 Te 0.99909 0.21185 0.99818 1.00000
  Te3 Te 0.62990 0.57183 0.25981 1.00000
  Te4 Te 0.00091 0.78815 0.00182 1.00000
  Te5 Te 0.67696 0.13415 0.35393 1.00000
  Te6 Te 0.37010 0.42817 0.74019 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
Get direct link