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TaTeRu

Alexandria ALEX

Alex-ID: agm002128564 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
TaTeRu
Alex-ID
agm002128564
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
280.41
ų
Cell a
4.4811
Å
Cell b
3.1311
Å
Cell c
20.2968
Å
α angle
90.00
°
β angle
100.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTeRu
Ta
4.00 · 33.3%
Te
4.00 · 33.3%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1240
eV/atom
Formation energy
-0.2351
eV/atom
Corrected total energy
-99.9017
eV
Raw total energy
-99.9017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0329
eV
DOS at Fermi level
6.3044
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3007_spg12

Decomposition

TaTe2 Ta3Ru5 Te2Ru

Computed at

2021-11-13 03:06:31.263655

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: agm002128564).

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 agm002128564
data_agm002128564
_cell_length_a     4.48114
_cell_length_b     3.13108
_cell_length_c     20.29683
_cell_angle_alpha  90.00000
_cell_angle_beta   100.04993
_cell_angle_gamma  90.00000
_cell_volume       280.41069
_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 0.71546 0.00000 0.93633 1.00000
  Ta2 Ta 0.28454 0.00000 0.06367 1.00000
  Ta3 Ta 0.71546 0.50000 0.43633 1.00000
  Ta4 Ta 0.28454 0.50000 0.56367 1.00000
  Te1 Te 0.34839 0.00000 0.33145 1.00000
  Te2 Te 0.65161 0.00000 0.66855 1.00000
  Te3 Te 0.34839 0.50000 0.83145 1.00000
  Te4 Te 0.65161 0.50000 0.16855 1.00000
  Ru1 Ru 0.20101 0.00000 0.45490 1.00000
  Ru2 Ru 0.79899 0.00000 0.54510 1.00000
  Ru3 Ru 0.20101 0.50000 0.95490 1.00000
  Ru4 Ru 0.79899 0.50000 0.04510 1.00000
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