Navigation

HEAS Data Platform · Materials Science Database

Tb5Te5Ru

Alexandria ALEX

Alex-ID: agm003672810 · Space group: C2/m (#12)

Basic Information

Formula
Tb5Te5Ru
Alex-ID
agm003672810
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
344.96
ų
Cell a
6.1504
Å
Cell b
7.5559
Å
Cell c
8.5979
Å
α angle
107.36
°
β angle
90.00
°
γ angle
114.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Te5Ru
Tb
5.00 · 45.5%
Te
5.00 · 45.5%
Ru
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1011
eV/atom
Formation energy
-1.1394
eV/atom
Corrected total energy
-60.6796
eV
Raw total energy
-60.6796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
6.1288
Total magnetisation
0.0024
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

Tb5Te6 Tb6Te5Ru TbRu2

Computed at

2022-04-09 16:23:18.787185

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: agm003672810).

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 agm003672810
data_agm003672810
_cell_length_a     6.15037
_cell_length_b     7.55592
_cell_length_c     8.59791
_cell_angle_alpha  107.35712
_cell_angle_beta   90.00000
_cell_angle_gamma  114.01591
_cell_volume       344.95693
_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
  Tb1 Tb 0.85286 0.70572 0.14937 1.00000
  Tb2 Tb 0.85189 0.70378 0.69521 1.00000
  Tb3 Tb 0.50000 0.00000 0.00000 1.00000
  Tb4 Tb 0.14811 0.29622 0.30479 1.00000
  Tb5 Tb 0.14714 0.29428 0.85063 1.00000
  Te1 Te 0.68091 0.36182 0.33326 1.00000
  Te2 Te 0.66556 0.33112 0.82419 1.00000
  Te3 Te 0.00000 0.00000 0.50000 1.00000
  Te4 Te 0.33444 0.66888 0.17581 1.00000
  Te5 Te 0.31909 0.63818 0.66674 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
Get direct link